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 3e7j_1_A DATA FIRST_RESID 30 DATA SEQUENCE DVVWKDVDGV SMPIPPKTHP RLYLREQQVP DLKNRMNDPK LKKVWADMIK DATA SEQUENCE MQEDWKPADI PEVKDFRFYF NQKGLTVRVE LMALNYLMTK DPKVGREAIT DATA SEQUENCE SIIDTLETAT FKPAGDISRG IGLFMVTGAI VYDWCYDQLK PEEKTRFVKA DATA SEQUENCE FVRLAKMLEC GYPPVKDKSI VGAASEWMIM RDLLSVGIAI YDEFPEMYNL DATA SEQUENCE AAGRFFKEHL VARNWFYPSH NYHQGMSALN VRFTNDLFAL WILDRMGAGN DATA SEQUENCE VFNPGQQFIL YDAIYKRRPD GQILAGGDVD YSRKKPKYYT MPALLAGSYY DATA SEQUENCE KDEYLNYEFL KDPNVEPHCK LFEFLWRDTQ LGSRKPDDLP LSRYSGSPFG DATA SEQUENCE WMIARTGWGP ESVIAEMKVN EYSFLNHQHQ DAGAFQIYYK GPLAIDAGSY DATA SEQUENCE TGSSGGYNSP HNKNFFKRTI AHNSLLIYDP KETFSSSGYG GSDHTDFAAN DATA SEQUENCE DGGQRLPGKG WIAPRDLKEM LAGDFRTGKI LAQGFGPDNQ TPDYTYLKGD DATA SEQUENCE ITAAYSAKVK EVKRSFLFLN LKDAKVPAAM IVFDKVVASN PDFKKFWLLH DATA SEQUENCE SIEQPEIKGN QITIKRTKNG DSGMLVNTAL LPDAANSNIT SIGGKGKDFW DATA SEQUENCE VFGTNYTNDP KPGTDEALER GEWRVEITPK KAAAEDYYLN VIQIADNTQQ DATA SEQUENCE KLHEVKRIDG DKVVGVQLAD RIVTFSKTSE TVDRPFGFSV VGKGTFKFVM DATA SEQUENCE TDLLPGTWQV LKDGKILYPA LSAKGDDGAL YFEGTEGTYR FLR 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 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.332 176.300 0.053 0.000 2.045 30 D CA 0.000 54.033 54.000 0.054 0.000 0.868 30 D CB 0.000 40.860 40.800 0.100 0.000 0.688 31 V N -1.503 118.452 119.914 0.068 0.000 3.214 31 V HA 0.692 4.808 4.120 -0.005 0.000 0.306 31 V C 0.188 176.332 176.094 0.083 0.000 1.078 31 V CA -0.517 61.785 62.300 0.003 0.000 1.077 31 V CB 1.015 32.765 31.823 -0.122 0.000 1.121 31 V HN 0.301 nan 8.190 nan 0.000 0.468 32 V N 1.509 121.424 119.914 0.002 0.000 2.546 32 V HA 0.282 4.399 4.120 -0.005 0.000 0.284 32 V C -0.518 175.588 176.094 0.020 0.000 1.050 32 V CA -0.123 62.217 62.300 0.066 0.000 0.981 32 V CB 1.065 32.897 31.823 0.014 0.000 0.990 32 V HN 0.913 nan 8.190 nan 0.000 0.474 33 W N 4.621 125.883 121.300 -0.064 0.000 2.391 33 W HA 0.664 5.321 4.660 -0.005 0.000 0.311 33 W C 0.192 176.669 176.519 -0.071 0.000 1.087 33 W CA -0.414 56.881 57.345 -0.082 0.000 1.209 33 W CB 0.980 30.393 29.460 -0.079 0.000 1.273 33 W HN 0.367 nan 8.180 nan 0.000 0.482 34 K N 1.850 122.283 120.400 0.055 0.000 2.508 34 K HA 0.241 4.558 4.320 -0.005 0.000 0.260 34 K C -1.573 175.029 176.600 0.003 0.000 0.949 34 K CA -0.827 55.478 56.287 0.030 0.000 0.834 34 K CB 1.923 34.423 32.500 -0.000 0.000 1.365 34 K HN 0.416 nan 8.250 nan 0.000 0.437 35 D N 2.320 122.727 120.400 0.013 0.000 2.396 35 D HA 0.258 4.895 4.640 -0.005 0.000 0.225 35 D C -1.316 174.979 176.300 -0.008 0.000 1.121 35 D CA -0.414 53.588 54.000 0.003 0.000 0.853 35 D CB 0.973 41.781 40.800 0.013 0.000 1.043 35 D HN 0.085 nan 8.370 nan 0.000 0.500 36 V N 5.113 125.013 119.914 -0.023 0.000 2.334 36 V HA 0.249 4.365 4.120 -0.005 0.000 0.281 36 V C 0.272 176.355 176.094 -0.017 0.000 1.016 36 V CA -0.684 61.606 62.300 -0.016 0.000 0.832 36 V CB 1.377 33.193 31.823 -0.013 0.000 0.999 36 V HN 0.785 nan 8.190 nan 0.000 0.439 37 D N 4.362 124.754 120.400 -0.012 0.000 2.870 37 D HA -0.186 4.451 4.640 -0.005 0.000 0.228 37 D C 1.146 177.440 176.300 -0.011 0.000 1.147 37 D CA 1.356 55.348 54.000 -0.013 0.000 0.757 37 D CB -0.749 40.042 40.800 -0.015 0.000 1.091 37 D HN 1.380 nan 8.370 nan 0.000 0.429 38 G N -1.452 107.343 108.800 -0.009 0.000 2.132 38 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.234 38 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.234 38 G C 0.012 174.909 174.900 -0.005 0.000 0.989 38 G CA 0.347 45.443 45.100 -0.007 0.000 0.676 38 G HN 0.791 nan 8.290 nan 0.000 0.522 39 V N -0.265 119.645 119.914 -0.006 0.000 2.925 39 V HA 0.814 4.930 4.120 -0.005 0.000 0.311 39 V C 0.350 176.439 176.094 -0.008 0.000 1.104 39 V CA 0.076 62.377 62.300 0.001 0.000 0.954 39 V CB 2.070 33.900 31.823 0.011 0.000 1.022 39 V HN 0.907 nan 8.190 nan 0.000 0.427 40 S N 7.222 122.938 115.700 0.027 0.000 2.505 40 S HA 0.712 5.179 4.470 -0.005 0.000 0.276 40 S C -0.472 174.139 174.600 0.018 0.000 1.274 40 S CA -0.326 57.922 58.200 0.079 0.000 1.053 40 S CB -0.137 63.146 63.200 0.139 0.000 0.919 40 S HN 0.908 nan 8.310 nan 0.000 0.490 41 M N 4.375 123.892 119.600 -0.139 0.000 2.471 41 M HA 0.625 5.102 4.480 -0.005 0.000 0.284 41 M C -3.137 172.599 176.300 -0.939 0.000 1.203 41 M CA -1.941 52.888 55.300 -0.785 0.000 0.915 41 M CB 2.439 34.523 32.600 -0.859 0.000 1.734 41 M HN 0.257 nan 8.290 nan 0.000 0.485 42 P HA 0.311 nan 4.420 nan 0.000 0.279 42 P C -0.993 175.903 177.300 -0.674 0.000 1.239 42 P CA -0.184 62.012 63.100 -1.507 0.000 0.789 42 P CB 0.829 31.555 31.700 -1.624 0.000 0.933 43 I N 3.968 124.210 120.570 -0.546 0.000 2.353 43 I HA 0.266 4.433 4.170 -0.005 0.000 0.293 43 I C -2.176 173.564 176.117 -0.627 0.000 0.992 43 I CA -3.016 57.969 61.300 -0.524 0.000 1.268 43 I CB 0.768 38.577 38.000 -0.318 0.000 1.387 43 I HN 0.091 nan 8.210 nan 0.000 0.478 44 P HA 0.089 nan 4.420 nan 0.000 0.264 44 P C -2.334 174.668 177.300 -0.496 0.000 1.193 44 P CA -0.616 62.015 63.100 -0.781 0.000 0.763 44 P CB -0.257 30.797 31.700 -1.076 0.000 0.810 45 P HA 0.084 nan 4.420 nan 0.000 0.271 45 P C -0.370 176.801 177.300 -0.216 0.000 1.218 45 P CA -0.091 62.878 63.100 -0.219 0.000 0.780 45 P CB 0.702 32.301 31.700 -0.168 0.000 0.901 46 K N 1.149 121.467 120.400 -0.136 0.000 2.449 46 K HA 0.228 4.545 4.320 -0.005 0.000 0.237 46 K C 0.214 176.740 176.600 -0.123 0.000 1.265 46 K CA 0.359 56.582 56.287 -0.107 0.000 1.193 46 K CB -0.523 31.956 32.500 -0.034 0.000 1.515 46 K HN 0.431 nan 8.250 nan 0.000 0.259 47 T N 0.250 114.660 114.554 -0.240 0.000 2.957 47 T HA 0.223 4.570 4.350 -0.005 0.000 0.336 47 T C -1.869 172.600 174.700 -0.385 0.000 1.462 47 T CA -0.771 61.217 62.100 -0.187 0.000 1.073 47 T CB 0.930 69.733 68.868 -0.107 0.000 1.319 47 T HN 0.368 nan 8.240 nan 0.000 0.485 48 H N 2.591 121.615 119.070 -0.077 0.000 2.717 48 H HA 0.481 5.034 4.556 -0.005 0.000 0.366 48 H C -2.367 172.969 175.328 0.013 0.000 1.132 48 H CA -1.379 54.647 56.048 -0.037 0.000 1.180 48 H CB 2.344 32.069 29.762 -0.062 0.000 1.678 48 H HN 0.456 nan 8.280 nan 0.000 0.537 49 P HA 0.213 nan 4.420 nan 0.000 0.276 49 P C 0.075 177.409 177.300 0.056 0.000 1.244 49 P CA -0.529 62.674 63.100 0.172 0.000 0.801 49 P CB 1.656 33.396 31.700 0.066 0.000 1.006 50 R N -0.167 120.370 120.500 0.062 0.000 2.526 50 R HA 0.347 4.684 4.340 -0.005 0.000 0.346 50 R C -0.275 176.062 176.300 0.061 0.000 0.926 50 R CA -0.449 55.647 56.100 -0.006 0.000 1.147 50 R CB -0.224 29.977 30.300 -0.165 0.000 1.629 50 R HN 0.193 nan 8.270 nan 0.000 0.516 51 L N 1.932 123.244 121.223 0.148 0.000 2.262 51 L HA 0.328 4.665 4.340 -0.005 0.000 0.288 51 L C -0.379 176.634 176.870 0.239 0.000 1.035 51 L CA 0.057 54.897 54.840 0.000 0.000 0.820 51 L CB -0.232 41.713 42.059 -0.191 0.000 1.204 51 L HN 0.409 nan 8.230 nan 0.000 0.424 52 Y N 3.870 124.523 120.300 0.588 0.000 4.779 52 Y HA -0.322 4.225 4.550 -0.006 0.000 0.284 52 Y C 0.204 176.502 175.900 0.664 0.000 0.973 52 Y CA 0.771 59.361 58.100 0.816 0.000 1.792 52 Y CB -1.500 37.465 38.460 0.843 0.000 1.120 52 Y HN 0.593 nan 8.280 nan 0.000 0.450 53 L N -3.445 118.082 121.223 0.507 0.000 3.002 53 L HA 0.777 5.113 4.340 -0.005 0.000 0.267 53 L C -1.060 175.896 176.870 0.143 0.000 0.997 53 L CA -1.402 53.618 54.840 0.299 0.000 0.961 53 L CB 1.633 43.831 42.059 0.232 0.000 1.502 53 L HN -0.141 nan 8.230 nan 0.000 0.408 54 R N 0.375 120.922 120.500 0.079 0.000 2.923 54 R HA 0.422 4.759 4.340 -0.005 0.000 0.252 54 R C 0.531 176.826 176.300 -0.009 0.000 1.130 54 R CA -0.652 55.463 56.100 0.024 0.000 1.043 54 R CB 1.372 31.681 30.300 0.016 0.000 1.205 54 R HN 0.871 nan 8.270 nan 0.000 0.495 55 E N 1.254 121.441 120.200 -0.021 0.000 2.136 55 E HA -0.306 4.040 4.350 -0.005 0.000 0.208 55 E C 1.749 178.329 176.600 -0.033 0.000 1.035 55 E CA 2.125 58.505 56.400 -0.033 0.000 0.838 55 E CB 0.139 29.825 29.700 -0.024 0.000 0.748 55 E HN 0.463 nan 8.360 nan 0.000 0.459 56 Q N 0.416 120.203 119.800 -0.020 0.000 2.226 56 Q HA -0.212 4.125 4.340 -0.005 0.000 0.204 56 Q C 1.685 177.673 176.000 -0.019 0.000 0.975 56 Q CA 1.237 57.028 55.803 -0.019 0.000 0.866 56 Q CB -0.309 28.421 28.738 -0.013 0.000 0.915 56 Q HN 0.489 nan 8.270 nan 0.000 0.440 57 Q N 0.493 120.287 119.800 -0.010 0.000 2.424 57 Q HA 0.085 4.422 4.340 -0.005 0.000 0.204 57 Q C 2.083 178.060 176.000 -0.038 0.000 0.933 57 Q CA 0.599 56.399 55.803 -0.006 0.000 0.929 57 Q CB -0.236 28.528 28.738 0.042 0.000 1.037 57 Q HN 0.194 nan 8.270 nan 0.000 0.511 58 V N 2.384 122.261 119.914 -0.062 0.000 2.332 58 V HA -0.177 3.940 4.120 -0.005 0.000 0.248 58 V C -0.525 175.521 176.094 -0.080 0.000 1.055 58 V CA 1.931 64.174 62.300 -0.096 0.000 1.038 58 V CB -1.600 30.152 31.823 -0.118 0.000 0.651 58 V HN 0.265 nan 8.190 nan 0.000 0.450 59 P HA -0.094 nan 4.420 nan 0.000 0.226 59 P C 1.086 178.351 177.300 -0.058 0.000 1.153 59 P CA 1.219 64.284 63.100 -0.059 0.000 0.777 59 P CB 0.001 31.672 31.700 -0.049 0.000 0.794 60 D N -1.026 119.339 120.400 -0.058 0.000 2.277 60 D HA -0.040 4.597 4.640 -0.005 0.000 0.208 60 D C 1.767 178.016 176.300 -0.085 0.000 0.962 60 D CA 0.481 54.443 54.000 -0.064 0.000 0.865 60 D CB -0.557 40.210 40.800 -0.056 0.000 0.939 60 D HN 0.037 nan 8.370 nan 0.000 0.510 61 L N 0.127 121.304 121.223 -0.076 0.000 2.127 61 L HA -0.176 4.161 4.340 -0.005 0.000 0.211 61 L C 2.389 179.234 176.870 -0.042 0.000 1.089 61 L CA 1.069 55.874 54.840 -0.058 0.000 0.757 61 L CB -0.340 41.715 42.059 -0.007 0.000 0.899 61 L HN 0.025 nan 8.230 nan 0.000 0.434 62 K N -0.022 120.344 120.400 -0.058 0.000 2.057 62 K HA -0.142 4.175 4.320 -0.005 0.000 0.207 62 K C 1.858 178.411 176.600 -0.078 0.000 1.049 62 K CA 1.410 57.655 56.287 -0.069 0.000 0.931 62 K CB -0.203 32.257 32.500 -0.066 0.000 0.714 62 K HN 0.473 nan 8.250 nan 0.000 0.440 63 N N 0.687 119.340 118.700 -0.079 0.000 2.171 63 N HA -0.106 4.631 4.740 -0.005 0.000 0.184 63 N C 1.806 177.255 175.510 -0.101 0.000 1.021 63 N CA 0.820 53.822 53.050 -0.080 0.000 0.854 63 N CB -0.063 38.381 38.487 -0.072 0.000 0.994 63 N HN 0.200 nan 8.380 nan 0.000 0.426 64 R N 0.550 120.959 120.500 -0.151 0.000 2.120 64 R HA -0.032 4.304 4.340 -0.005 0.000 0.234 64 R C 2.141 178.355 176.300 -0.142 0.000 1.123 64 R CA 0.978 56.927 56.100 -0.251 0.000 0.975 64 R CB -0.246 29.739 30.300 -0.525 0.000 0.866 64 R HN 0.144 nan 8.270 nan 0.000 0.446 65 M N 1.124 120.703 119.600 -0.035 0.000 2.159 65 M HA -0.127 4.350 4.480 -0.005 0.000 0.263 65 M C 1.207 177.452 176.300 -0.092 0.000 1.063 65 M CA 1.735 57.018 55.300 -0.028 0.000 1.110 65 M CB -0.081 32.408 32.600 -0.185 0.000 1.374 65 M HN 0.072 nan 8.290 nan 0.000 0.411 66 N N -0.087 118.562 118.700 -0.084 0.000 2.398 66 N HA -0.060 4.677 4.740 -0.005 0.000 0.188 66 N C -0.263 175.223 175.510 -0.041 0.000 1.122 66 N CA 0.025 53.034 53.050 -0.068 0.000 0.866 66 N CB -0.031 38.416 38.487 -0.067 0.000 0.970 66 N HN 0.359 nan 8.380 nan 0.000 0.462 67 D N 1.728 122.106 120.400 -0.036 0.000 2.358 67 D HA 0.067 4.704 4.640 -0.005 0.000 0.258 67 D C -1.574 174.730 176.300 0.006 0.000 1.223 67 D CA -1.982 52.003 54.000 -0.024 0.000 0.886 67 D CB 1.620 42.392 40.800 -0.046 0.000 1.120 67 D HN 0.002 nan 8.370 nan 0.000 0.482 68 P HA -0.201 nan 4.420 nan 0.000 0.214 68 P C 0.994 178.314 177.300 0.034 0.000 1.169 68 P CA 1.776 64.886 63.100 0.018 0.000 0.908 68 P CB 0.252 31.957 31.700 0.008 0.000 0.791 69 K N -0.949 119.468 120.400 0.028 0.000 2.218 69 K HA -0.106 4.211 4.320 -0.005 0.000 0.205 69 K C 1.563 178.206 176.600 0.070 0.000 1.046 69 K CA 1.061 57.374 56.287 0.042 0.000 0.933 69 K CB -0.653 31.869 32.500 0.037 0.000 0.728 69 K HN 0.188 nan 8.250 nan 0.000 0.454 70 L N 0.006 121.275 121.223 0.077 0.000 2.818 70 L HA 0.135 4.471 4.340 -0.005 0.000 0.243 70 L C 1.317 178.332 176.870 0.242 0.000 1.185 70 L CA -0.043 54.886 54.840 0.148 0.000 0.988 70 L CB 0.228 42.328 42.059 0.068 0.000 1.292 70 L HN 0.063 nan 8.230 nan 0.000 0.519 71 K N -0.036 120.464 120.400 0.166 0.000 2.202 71 K HA -0.018 4.299 4.320 -0.005 0.000 0.201 71 K C 1.945 178.661 176.600 0.193 0.000 1.051 71 K CA 0.230 56.628 56.287 0.185 0.000 0.977 71 K CB 0.272 32.837 32.500 0.108 0.000 0.792 71 K HN 0.038 nan 8.250 nan 0.000 0.469 72 K N 1.584 122.060 120.400 0.126 0.000 2.026 72 K HA -0.108 4.209 4.320 -0.005 0.000 0.208 72 K C 2.024 178.678 176.600 0.089 0.000 1.048 72 K CA 1.016 57.354 56.287 0.085 0.000 0.929 72 K CB -0.359 32.170 32.500 0.049 0.000 0.713 72 K HN -0.046 nan 8.250 nan 0.000 0.439 73 V N 0.156 120.146 119.914 0.127 0.000 2.490 73 V HA -0.220 3.896 4.120 -0.005 0.000 0.250 73 V C 1.868 178.021 176.094 0.099 0.000 1.061 73 V CA 1.857 64.226 62.300 0.116 0.000 1.064 73 V CB -0.365 31.561 31.823 0.173 0.000 0.670 73 V HN 0.506 nan 8.190 nan 0.000 0.461 74 W N 0.262 121.550 121.300 -0.021 0.000 2.453 74 W HA 0.030 4.686 4.660 -0.006 0.000 0.289 74 W C 2.346 178.795 176.519 -0.117 0.000 1.215 74 W CA 1.648 58.902 57.345 -0.152 0.000 1.297 74 W CB -0.327 29.042 29.460 -0.152 0.000 1.113 74 W HN 0.252 nan 8.180 nan 0.000 0.551 75 A N 0.106 122.973 122.820 0.079 0.000 1.902 75 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 75 A C 1.741 179.229 177.584 -0.160 0.000 1.181 75 A CA 2.106 54.116 52.037 -0.044 0.000 0.623 75 A CB -0.995 18.032 19.000 0.043 0.000 0.818 75 A HN 0.242 nan 8.150 nan 0.000 0.443 76 D N -0.030 120.300 120.400 -0.117 0.000 2.116 76 D HA -0.192 4.445 4.640 -0.005 0.000 0.193 76 D C 2.019 178.186 176.300 -0.221 0.000 0.998 76 D CA 1.671 55.588 54.000 -0.138 0.000 0.836 76 D CB -0.407 40.339 40.800 -0.090 0.000 0.951 76 D HN 0.504 nan 8.370 nan 0.000 0.449 77 M N -0.156 119.260 119.600 -0.306 0.000 2.213 77 M HA -0.119 4.357 4.480 -0.005 0.000 0.263 77 M C 1.810 177.840 176.300 -0.451 0.000 1.062 77 M CA 0.670 55.738 55.300 -0.386 0.000 1.105 77 M CB -0.057 32.247 32.600 -0.494 0.000 1.385 77 M HN 0.011 nan 8.290 nan 0.000 0.417 78 I N 0.871 121.106 120.570 -0.558 0.000 2.315 78 I HA -0.211 3.955 4.170 -0.005 0.000 0.248 78 I C 2.132 178.074 176.117 -0.292 0.000 1.117 78 I CA 1.611 62.619 61.300 -0.486 0.000 1.404 78 I CB -1.080 36.627 38.000 -0.487 0.000 1.071 78 I HN 0.267 nan 8.210 nan 0.000 0.419 79 K N -0.138 120.114 120.400 -0.246 0.000 2.155 79 K HA -0.004 4.313 4.320 -0.005 0.000 0.203 79 K C 2.067 178.547 176.600 -0.200 0.000 1.052 79 K CA 0.928 57.101 56.287 -0.189 0.000 0.948 79 K CB -0.127 32.278 32.500 -0.159 0.000 0.728 79 K HN 0.215 nan 8.250 nan 0.000 0.448 80 M N 0.820 120.290 119.600 -0.217 0.000 2.358 80 M HA -0.176 4.301 4.480 -0.005 0.000 0.264 80 M C 1.783 177.965 176.300 -0.197 0.000 1.064 80 M CA 1.404 56.573 55.300 -0.218 0.000 1.093 80 M CB -0.099 32.382 32.600 -0.200 0.000 1.401 80 M HN 0.133 nan 8.290 nan 0.000 0.440 81 Q N 0.446 120.134 119.800 -0.186 0.000 2.297 81 Q HA -0.093 4.244 4.340 -0.005 0.000 0.208 81 Q C 0.033 175.961 176.000 -0.121 0.000 0.981 81 Q CA 0.588 56.304 55.803 -0.145 0.000 0.876 81 Q CB -0.012 28.636 28.738 -0.150 0.000 0.921 81 Q HN 0.425 nan 8.270 nan 0.000 0.446 82 E N 2.036 122.151 120.200 -0.142 0.000 2.384 82 E HA 0.015 4.361 4.350 -0.005 0.000 0.266 82 E C -0.505 176.013 176.600 -0.137 0.000 1.012 82 E CA 0.118 56.444 56.400 -0.124 0.000 0.901 82 E CB 0.380 30.000 29.700 -0.133 0.000 0.967 82 E HN 0.113 nan 8.360 nan 0.000 0.435 83 D N 1.464 121.821 120.400 -0.072 0.000 2.368 83 D HA 0.008 4.645 4.640 -0.005 0.000 0.240 83 D C 0.246 176.531 176.300 -0.025 0.000 1.169 83 D CA -0.031 53.959 54.000 -0.017 0.000 0.906 83 D CB 0.389 41.218 40.800 0.048 0.000 1.187 83 D HN 0.275 nan 8.370 nan 0.000 0.435 84 W N 0.829 122.102 121.300 -0.045 0.000 2.253 84 W HA -0.005 4.652 4.660 -0.006 0.000 0.348 84 W C 1.041 177.555 176.519 -0.010 0.000 1.267 84 W CA 0.130 57.460 57.345 -0.024 0.000 1.298 84 W CB 0.340 29.818 29.460 0.030 0.000 1.181 84 W HN -0.085 nan 8.180 nan 0.000 0.585 85 K N 4.167 124.723 120.400 0.260 0.000 2.234 85 K HA 0.141 4.458 4.320 -0.005 0.000 0.277 85 K C -1.796 174.904 176.600 0.168 0.000 1.038 85 K CA -1.515 54.864 56.287 0.154 0.000 0.888 85 K CB 1.197 33.749 32.500 0.087 0.000 1.091 85 K HN 0.054 nan 8.250 nan 0.000 0.467 86 P HA -0.272 nan 4.420 nan 0.000 0.218 86 P C 0.819 178.143 177.300 0.039 0.000 1.150 86 P CA 1.374 64.506 63.100 0.053 0.000 0.841 86 P CB 0.150 31.864 31.700 0.023 0.000 0.784 87 A N -1.451 121.399 122.820 0.050 0.000 2.239 87 A HA -0.093 4.223 4.320 -0.005 0.000 0.209 87 A C 1.053 178.673 177.584 0.059 0.000 1.171 87 A CA 1.490 53.549 52.037 0.037 0.000 0.768 87 A CB -0.918 18.100 19.000 0.030 0.000 0.790 87 A HN 0.176 nan 8.150 nan 0.000 0.478 88 D N -1.458 119.011 120.400 0.116 0.000 2.502 88 D HA 0.221 4.858 4.640 -0.005 0.000 0.232 88 D C -0.066 176.319 176.300 0.142 0.000 1.137 88 D CA -0.222 53.889 54.000 0.185 0.000 0.827 88 D CB 0.386 41.374 40.800 0.313 0.000 1.141 88 D HN 0.377 nan 8.370 nan 0.000 0.517 89 I N 3.974 124.561 120.570 0.028 0.000 2.421 89 I HA 0.155 4.322 4.170 -0.005 0.000 0.291 89 I C -1.789 174.152 176.117 -0.294 0.000 1.089 89 I CA -1.579 59.576 61.300 -0.242 0.000 1.354 89 I CB 0.255 38.119 38.000 -0.226 0.000 1.413 89 I HN -0.133 nan 8.210 nan 0.000 0.513 90 P HA 0.052 nan 4.420 nan 0.000 0.272 90 P C 0.130 177.210 177.300 -0.366 0.000 1.230 90 P CA -0.249 62.663 63.100 -0.312 0.000 0.788 90 P CB 0.689 32.200 31.700 -0.314 0.000 0.949 91 E N 0.011 120.058 120.200 -0.256 0.000 2.299 91 E HA 0.015 4.362 4.350 -0.005 0.000 0.193 91 E C 0.390 176.839 176.600 -0.252 0.000 0.998 91 E CA 0.247 56.504 56.400 -0.239 0.000 0.851 91 E CB -0.031 29.573 29.700 -0.159 0.000 0.795 91 E HN 0.138 nan 8.360 nan 0.000 0.492 92 V N 3.209 122.977 119.914 -0.242 0.000 2.311 92 V HA 0.116 4.233 4.120 -0.005 0.000 0.275 92 V C -0.781 175.126 176.094 -0.311 0.000 1.022 92 V CA -0.821 61.348 62.300 -0.218 0.000 0.830 92 V CB 0.744 32.486 31.823 -0.135 0.000 1.012 92 V HN 0.127 nan 8.190 nan 0.000 0.452 93 K N 5.626 125.782 120.400 -0.406 0.000 2.206 93 K HA 0.375 4.692 4.320 -0.005 0.000 0.268 93 K C -0.210 176.301 176.600 -0.149 0.000 1.111 93 K CA -0.612 55.341 56.287 -0.557 0.000 0.955 93 K CB 0.425 32.263 32.500 -1.104 0.000 1.406 93 K HN 0.731 nan 8.250 nan 0.000 0.427 94 D N 2.654 122.994 120.400 -0.100 0.000 2.507 94 D HA -0.027 4.609 4.640 -0.005 0.000 0.280 94 D C 1.128 177.472 176.300 0.073 0.000 1.219 94 D CA -0.868 53.145 54.000 0.022 0.000 1.085 94 D CB 0.106 40.879 40.800 -0.047 0.000 1.134 94 D HN 0.401 nan 8.370 nan 0.000 0.583 95 F N -0.164 119.774 119.950 -0.022 0.000 2.202 95 F HA 0.013 4.537 4.527 -0.005 0.000 0.301 95 F C 2.275 177.939 175.800 -0.228 0.000 1.082 95 F CA 0.773 58.640 58.000 -0.223 0.000 1.313 95 F CB -0.480 38.207 39.000 -0.522 0.000 1.024 95 F HN 0.022 nan 8.300 nan 0.000 0.495 96 R N -0.301 119.609 120.500 -0.983 0.000 2.127 96 R HA -0.160 4.177 4.340 -0.005 0.000 0.238 96 R C 2.112 178.353 176.300 -0.099 0.000 1.134 96 R CA 1.771 57.551 56.100 -0.533 0.000 0.975 96 R CB -0.870 29.101 30.300 -0.549 0.000 0.865 96 R HN 0.466 nan 8.270 nan 0.000 0.447 97 F N 0.076 119.859 119.950 -0.280 0.000 2.234 97 F HA -0.163 4.361 4.527 -0.006 0.000 0.299 97 F C 1.327 177.011 175.800 -0.192 0.000 1.087 97 F CA 1.255 59.062 58.000 -0.323 0.000 1.340 97 F CB -0.014 38.574 39.000 -0.687 0.000 1.031 97 F HN -0.070 nan 8.300 nan 0.000 0.500 98 Y N -2.011 118.315 120.300 0.043 0.000 2.301 98 Y HA -0.050 4.497 4.550 -0.005 0.000 0.295 98 Y C 2.133 178.120 175.900 0.145 0.000 1.119 98 Y CA 0.503 58.631 58.100 0.047 0.000 1.162 98 Y CB -0.627 37.906 38.460 0.121 0.000 1.046 98 Y HN -0.071 nan 8.280 nan 0.000 0.538 99 F N 0.523 120.470 119.950 -0.006 0.000 2.216 99 F HA -0.174 4.350 4.527 -0.006 0.000 0.300 99 F C 1.302 177.138 175.800 0.060 0.000 1.085 99 F CA 0.787 58.681 58.000 -0.176 0.000 1.326 99 F CB -1.055 37.827 39.000 -0.196 0.000 1.027 99 F HN 0.098 nan 8.300 nan 0.000 0.497 100 N N 0.881 119.716 118.700 0.225 0.000 3.254 100 N HA -0.027 4.710 4.740 -0.005 0.000 0.308 100 N C 0.143 175.657 175.510 0.006 0.000 1.281 100 N CA -0.186 52.928 53.050 0.107 0.000 1.212 100 N CB -0.194 38.368 38.487 0.125 0.000 1.478 100 N HN 0.273 nan 8.380 nan 0.000 0.548 101 Q N 2.200 122.025 119.800 0.043 0.000 2.274 101 Q HA 0.037 4.374 4.340 -0.005 0.000 0.280 101 Q C -0.944 174.990 176.000 -0.110 0.000 1.047 101 Q CA 0.574 56.388 55.803 0.018 0.000 0.907 101 Q CB 0.517 29.305 28.738 0.084 0.000 1.171 101 Q HN 0.356 nan 8.270 nan 0.000 0.381 102 K N 2.112 122.435 120.400 -0.129 0.000 2.512 102 K HA 0.700 5.017 4.320 -0.005 0.000 0.263 102 K C -0.252 176.303 176.600 -0.076 0.000 0.966 102 K CA -0.364 55.789 56.287 -0.224 0.000 0.851 102 K CB 1.938 34.088 32.500 -0.583 0.000 1.395 102 K HN 0.894 nan 8.250 nan 0.000 0.440 103 G N 0.909 109.659 108.800 -0.084 0.000 2.498 103 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.245 103 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.245 103 G C 0.428 175.333 174.900 0.009 0.000 1.204 103 G CA 0.163 45.253 45.100 -0.017 0.000 0.933 103 G HN 0.524 nan 8.290 nan 0.000 0.574 104 L N 1.365 122.616 121.223 0.047 0.000 1.997 104 L HA -0.060 4.276 4.340 -0.005 0.000 0.216 104 L C 3.445 180.360 176.870 0.075 0.000 1.074 104 L CA 4.352 59.228 54.840 0.060 0.000 0.763 104 L CB -1.181 40.929 42.059 0.085 0.000 0.890 104 L HN 1.373 nan 8.230 nan 0.000 0.434 105 T N -4.190 110.436 114.554 0.120 0.000 2.788 105 T HA -0.162 4.185 4.350 -0.005 0.000 0.268 105 T C 1.845 176.577 174.700 0.054 0.000 1.044 105 T CA 1.559 63.741 62.100 0.136 0.000 1.139 105 T CB -1.149 67.860 68.868 0.235 0.000 0.867 105 T HN 0.179 nan 8.240 nan 0.000 0.454 106 V N 1.545 121.468 119.914 0.015 0.000 2.358 106 V HA -0.109 4.007 4.120 -0.005 0.000 0.246 106 V C 3.060 179.121 176.094 -0.056 0.000 1.047 106 V CA 1.845 64.117 62.300 -0.047 0.000 1.035 106 V CB -0.727 31.042 31.823 -0.090 0.000 0.658 106 V HN 0.432 nan 8.190 nan 0.000 0.452 107 R N 0.124 120.601 120.500 -0.037 0.000 2.083 107 R HA -0.155 4.181 4.340 -0.005 0.000 0.237 107 R C 2.373 178.671 176.300 -0.004 0.000 1.137 107 R CA 1.896 57.976 56.100 -0.032 0.000 0.951 107 R CB -0.610 29.679 30.300 -0.019 0.000 0.851 107 R HN 0.609 nan 8.270 nan 0.000 0.434 108 V N -1.095 118.829 119.914 0.016 0.000 2.515 108 V HA -0.157 3.959 4.120 -0.005 0.000 0.250 108 V C 1.569 177.680 176.094 0.028 0.000 1.058 108 V CA 1.670 63.989 62.300 0.032 0.000 1.064 108 V CB -0.400 31.449 31.823 0.044 0.000 0.675 108 V HN 0.254 nan 8.190 nan 0.000 0.461 109 E N 0.615 120.813 120.200 -0.003 0.000 2.106 109 E HA -0.077 4.270 4.350 -0.005 0.000 0.192 109 E C 2.192 178.819 176.600 0.045 0.000 0.984 109 E CA 1.676 58.056 56.400 -0.033 0.000 0.806 109 E CB -0.233 29.412 29.700 -0.091 0.000 0.750 109 E HN 0.618 nan 8.360 nan 0.000 0.458 110 L N -0.108 121.127 121.223 0.021 0.000 2.313 110 L HA -0.066 4.271 4.340 -0.005 0.000 0.214 110 L C 2.334 179.278 176.870 0.124 0.000 1.119 110 L CA 0.267 55.137 54.840 0.050 0.000 0.809 110 L CB -0.109 41.912 42.059 -0.063 0.000 0.933 110 L HN 0.216 nan 8.230 nan 0.000 0.449 111 M N 0.070 119.734 119.600 0.107 0.000 2.156 111 M HA -0.045 4.432 4.480 -0.005 0.000 0.264 111 M C 2.332 178.759 176.300 0.212 0.000 1.067 111 M CA 1.774 57.154 55.300 0.132 0.000 1.131 111 M CB -0.362 32.288 32.600 0.083 0.000 1.368 111 M HN 0.180 nan 8.290 nan 0.000 0.416 112 A N -0.228 122.737 122.820 0.241 0.000 1.877 112 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 112 A C 2.105 180.043 177.584 0.590 0.000 1.186 112 A CA 1.799 54.081 52.037 0.408 0.000 0.620 112 A CB -1.215 17.988 19.000 0.338 0.000 0.822 112 A HN 0.524 nan 8.150 nan 0.000 0.443 113 L N 0.655 122.218 121.223 0.567 0.000 2.042 113 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 113 L C 1.989 178.998 176.870 0.232 0.000 1.076 113 L CA 2.723 57.820 54.840 0.428 0.000 0.749 113 L CB -0.930 41.362 42.059 0.388 0.000 0.893 113 L HN 0.581 nan 8.230 nan 0.000 0.432 114 N N -2.121 116.719 118.700 0.233 0.000 2.166 114 N HA -0.307 4.429 4.740 -0.005 0.000 0.186 114 N C 2.027 177.636 175.510 0.165 0.000 1.019 114 N CA 1.353 54.508 53.050 0.175 0.000 0.856 114 N CB -0.408 38.183 38.487 0.173 0.000 0.993 114 N HN 0.503 nan 8.380 nan 0.000 0.426 115 Y N 1.037 121.399 120.300 0.105 0.000 2.224 115 Y HA -0.079 4.468 4.550 -0.006 0.000 0.289 115 Y C 1.824 177.756 175.900 0.052 0.000 1.146 115 Y CA 1.283 59.432 58.100 0.081 0.000 1.182 115 Y CB -0.352 38.169 38.460 0.103 0.000 0.983 115 Y HN 0.122 nan 8.280 nan 0.000 0.524 116 L N -0.503 120.710 121.223 -0.017 0.000 2.043 116 L HA -0.302 4.035 4.340 -0.005 0.000 0.212 116 L C 2.202 178.952 176.870 -0.199 0.000 1.075 116 L CA 1.974 56.701 54.840 -0.188 0.000 0.752 116 L CB -0.428 41.480 42.059 -0.251 0.000 0.891 116 L HN 0.382 nan 8.230 nan 0.000 0.432 117 M N -1.882 117.653 119.600 -0.109 0.000 2.509 117 M HA -0.022 4.454 4.480 -0.005 0.000 0.250 117 M C 1.651 177.898 176.300 -0.089 0.000 1.132 117 M CA 1.227 56.475 55.300 -0.086 0.000 1.080 117 M CB 0.118 32.696 32.600 -0.036 0.000 1.408 117 M HN 0.343 nan 8.290 nan 0.000 0.484 118 T N -5.097 109.394 114.554 -0.105 0.000 2.966 118 T HA 0.196 4.543 4.350 -0.005 0.000 0.254 118 T C 0.858 175.481 174.700 -0.129 0.000 0.961 118 T CA -0.327 61.727 62.100 -0.078 0.000 0.915 118 T CB 0.307 69.170 68.868 -0.009 0.000 1.186 118 T HN 0.058 nan 8.240 nan 0.000 0.505 119 K N 1.882 122.096 120.400 -0.311 0.000 3.020 119 K HA -0.160 4.157 4.320 -0.005 0.000 0.266 119 K C -0.508 176.078 176.600 -0.023 0.000 1.067 119 K CA 0.931 56.926 56.287 -0.486 0.000 0.780 119 K CB -1.782 30.514 32.500 -0.340 0.000 1.220 119 K HN 0.658 nan 8.250 nan 0.000 0.483 120 D N 0.912 121.386 120.400 0.124 0.000 2.346 120 D HA 0.098 4.735 4.640 -0.005 0.000 0.260 120 D C -1.288 175.196 176.300 0.307 0.000 1.252 120 D CA -2.127 51.981 54.000 0.181 0.000 0.895 120 D CB 1.041 41.917 40.800 0.128 0.000 1.097 120 D HN -0.035 nan 8.370 nan 0.000 0.489 121 P HA -0.240 nan 4.420 nan 0.000 0.217 121 P C 1.105 178.423 177.300 0.029 0.000 1.158 121 P CA 2.096 65.289 63.100 0.155 0.000 0.887 121 P CB -0.005 31.746 31.700 0.084 0.000 0.792 122 K N -0.799 119.626 120.400 0.043 0.000 2.283 122 K HA -0.030 4.286 4.320 -0.005 0.000 0.202 122 K C 1.665 178.267 176.600 0.004 0.000 1.048 122 K CA 1.137 57.429 56.287 0.008 0.000 0.948 122 K CB -0.966 31.545 32.500 0.019 0.000 0.742 122 K HN 0.000 nan 8.250 nan 0.000 0.458 123 V N 1.957 121.902 119.914 0.052 0.000 2.358 123 V HA -0.138 3.978 4.120 -0.005 0.000 0.246 123 V C 2.626 178.696 176.094 -0.040 0.000 1.047 123 V CA 2.088 64.428 62.300 0.067 0.000 1.035 123 V CB -0.902 31.029 31.823 0.179 0.000 0.658 123 V HN 0.652 nan 8.190 nan 0.000 0.452 124 G N -0.105 108.529 108.800 -0.275 0.000 2.422 124 G HA2 -0.209 3.747 3.960 -0.005 0.000 0.218 124 G HA3 -0.209 3.747 3.960 -0.005 0.000 0.218 124 G C 1.730 176.447 174.900 -0.306 0.000 1.146 124 G CA 0.386 45.109 45.100 -0.628 0.000 0.769 124 G HN 0.300 nan 8.290 nan 0.000 0.547 125 R N 0.377 120.757 120.500 -0.200 0.000 2.075 125 R HA 0.004 4.340 4.340 -0.005 0.000 0.232 125 R C 2.321 178.586 176.300 -0.059 0.000 1.126 125 R CA 1.279 57.311 56.100 -0.113 0.000 0.963 125 R CB -0.905 29.349 30.300 -0.077 0.000 0.858 125 R HN 0.583 nan 8.270 nan 0.000 0.435 126 E N 0.550 120.727 120.200 -0.039 0.000 2.058 126 E HA -0.162 4.185 4.350 -0.005 0.000 0.194 126 E C 1.866 178.467 176.600 0.001 0.000 0.997 126 E CA 1.444 57.839 56.400 -0.009 0.000 0.801 126 E CB -0.060 29.644 29.700 0.007 0.000 0.746 126 E HN 0.304 nan 8.360 nan 0.000 0.450 127 A N 0.732 123.550 122.820 -0.003 0.000 1.865 127 A HA -0.209 4.108 4.320 -0.005 0.000 0.217 127 A C 2.207 179.817 177.584 0.042 0.000 1.191 127 A CA 1.762 53.812 52.037 0.022 0.000 0.623 127 A CB -0.771 18.245 19.000 0.026 0.000 0.826 127 A HN 0.351 nan 8.150 nan 0.000 0.444 128 I N 0.139 120.723 120.570 0.022 0.000 2.179 128 I HA -0.241 3.926 4.170 -0.005 0.000 0.242 128 I C 2.831 179.008 176.117 0.100 0.000 1.088 128 I CA 1.924 63.286 61.300 0.103 0.000 1.357 128 I CB -0.549 37.471 38.000 0.033 0.000 1.051 128 I HN 0.549 nan 8.210 nan 0.000 0.409 129 T N -2.920 111.654 114.554 0.033 0.000 2.951 129 T HA -0.047 4.300 4.350 -0.005 0.000 0.268 129 T C 1.851 176.553 174.700 0.003 0.000 1.073 129 T CA 1.253 63.359 62.100 0.010 0.000 1.134 129 T CB -0.300 68.565 68.868 -0.005 0.000 0.884 129 T HN 0.160 nan 8.240 nan 0.000 0.479 130 S N 0.620 116.329 115.700 0.016 0.000 2.461 130 S HA 0.221 4.687 4.470 -0.005 0.000 0.228 130 S C 1.605 176.217 174.600 0.020 0.000 1.005 130 S CA 0.402 58.612 58.200 0.017 0.000 0.942 130 S CB -0.180 63.035 63.200 0.025 0.000 0.776 130 S HN 0.446 nan 8.310 nan 0.000 0.514 131 I N 0.187 120.768 120.570 0.017 0.000 3.939 131 I HA 0.260 4.426 4.170 -0.005 0.000 0.313 131 I C 1.456 177.491 176.117 -0.136 0.000 1.274 131 I CA 0.097 61.391 61.300 -0.010 0.000 1.301 131 I CB -0.030 37.987 38.000 0.029 0.000 1.105 131 I HN 0.107 nan 8.210 nan 0.000 0.427 132 I N 1.458 121.919 120.570 -0.183 0.000 2.163 132 I HA -0.307 3.860 4.170 -0.005 0.000 0.243 132 I C 1.632 177.564 176.117 -0.309 0.000 1.085 132 I CA 1.998 63.044 61.300 -0.424 0.000 1.347 132 I CB -0.907 36.903 38.000 -0.316 0.000 1.044 132 I HN 0.304 nan 8.210 nan 0.000 0.408 133 D N -0.435 119.870 120.400 -0.158 0.000 2.084 133 D HA -0.171 4.466 4.640 -0.005 0.000 0.194 133 D C 2.014 178.274 176.300 -0.067 0.000 0.990 133 D CA 1.959 55.896 54.000 -0.104 0.000 0.826 133 D CB -0.618 40.148 40.800 -0.056 0.000 0.971 133 D HN 0.246 nan 8.370 nan 0.000 0.453 134 T N 0.655 115.206 114.554 -0.005 0.000 2.788 134 T HA -0.119 4.228 4.350 -0.005 0.000 0.268 134 T C 1.857 176.686 174.700 0.215 0.000 1.044 134 T CA 0.477 62.645 62.100 0.114 0.000 1.139 134 T CB -0.372 68.622 68.868 0.211 0.000 0.867 134 T HN 0.004 nan 8.240 nan 0.000 0.454 135 L N 1.159 122.392 121.223 0.016 0.000 2.083 135 L HA -0.054 4.282 4.340 -0.005 0.000 0.209 135 L C 2.381 179.187 176.870 -0.106 0.000 1.083 135 L CA 1.729 56.466 54.840 -0.172 0.000 0.752 135 L CB -0.431 41.288 42.059 -0.566 0.000 0.899 135 L HN 0.256 nan 8.230 nan 0.000 0.433 136 E N -1.647 118.459 120.200 -0.156 0.000 2.208 136 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 136 E C 1.576 178.149 176.600 -0.045 0.000 0.988 136 E CA 1.490 57.809 56.400 -0.134 0.000 0.828 136 E CB 0.046 29.653 29.700 -0.154 0.000 0.763 136 E HN 0.673 nan 8.360 nan 0.000 0.478 137 T N -2.639 111.910 114.554 -0.008 0.000 3.003 137 T HA 0.395 4.741 4.350 -0.005 0.000 0.261 137 T C 0.706 175.399 174.700 -0.013 0.000 1.003 137 T CA -0.010 62.082 62.100 -0.013 0.000 0.917 137 T CB 0.431 69.278 68.868 -0.034 0.000 1.084 137 T HN 0.081 nan 8.240 nan 0.000 0.522 138 A N 2.100 124.942 122.820 0.036 0.000 2.584 138 A HA 0.475 4.791 4.320 -0.005 0.000 0.239 138 A C 0.430 177.934 177.584 -0.133 0.000 1.043 138 A CA 0.211 52.179 52.037 -0.116 0.000 0.756 138 A CB -0.321 18.634 19.000 -0.075 0.000 0.963 138 A HN 0.499 nan 8.150 nan 0.000 0.511 139 T N 1.622 115.965 114.554 -0.352 0.000 2.908 139 T HA 0.669 5.015 4.350 -0.005 0.000 0.290 139 T C -0.920 173.484 174.700 -0.493 0.000 1.034 139 T CA -0.105 61.867 62.100 -0.213 0.000 1.010 139 T CB 0.991 69.786 68.868 -0.121 0.000 1.068 139 T HN 0.345 nan 8.240 nan 0.000 0.481 140 F N 1.625 121.541 119.950 -0.057 0.000 2.577 140 F HA 0.393 4.917 4.527 -0.005 0.000 0.344 140 F C 0.535 176.315 175.800 -0.034 0.000 1.145 140 F CA -1.157 56.812 58.000 -0.051 0.000 0.996 140 F CB 1.324 40.275 39.000 -0.082 0.000 1.248 140 F HN 0.232 nan 8.300 nan 0.000 0.447 141 K N 3.633 124.078 120.400 0.075 0.000 2.489 141 K HA 0.158 4.475 4.320 -0.005 0.000 0.278 141 K C -2.325 174.314 176.600 0.065 0.000 1.000 141 K CA -1.402 54.907 56.287 0.037 0.000 1.012 141 K CB 0.137 32.622 32.500 -0.025 0.000 0.903 141 K HN 0.212 nan 8.250 nan 0.000 0.485 142 P HA -0.035 nan 4.420 nan 0.000 0.262 142 P C -1.103 176.216 177.300 0.032 0.000 1.182 142 P CA 0.393 63.517 63.100 0.039 0.000 0.761 142 P CB 0.779 32.494 31.700 0.024 0.000 0.795 143 A N 2.614 125.461 122.820 0.044 0.000 2.515 143 A HA 0.636 4.953 4.320 -0.005 0.000 0.292 143 A C -0.113 177.512 177.584 0.067 0.000 1.065 143 A CA -0.306 51.757 52.037 0.043 0.000 0.641 143 A CB 0.320 19.342 19.000 0.038 0.000 1.306 143 A HN 0.541 nan 8.150 nan 0.000 0.441 144 G N 0.940 109.790 108.800 0.083 0.000 2.195 144 G HA2 0.382 4.339 3.960 -0.005 0.000 0.264 144 G HA3 0.382 4.339 3.960 -0.005 0.000 0.264 144 G C -0.053 174.963 174.900 0.194 0.000 1.148 144 G CA 1.168 46.349 45.100 0.136 0.000 1.023 144 G HN 0.926 nan 8.290 nan 0.000 0.429 145 D N 0.944 121.396 120.400 0.088 0.000 2.772 145 D HA -0.217 4.420 4.640 -0.005 0.000 0.233 145 D C 1.511 177.819 176.300 0.015 0.000 1.143 145 D CA 0.781 54.786 54.000 0.009 0.000 0.700 145 D CB -0.685 40.024 40.800 -0.151 0.000 1.076 145 D HN 0.482 nan 8.370 nan 0.000 0.430 146 I N 0.604 121.194 120.570 0.033 0.000 2.381 146 I HA -0.261 3.905 4.170 -0.005 0.000 0.255 146 I C 2.055 178.087 176.117 -0.141 0.000 1.140 146 I CA 1.789 63.089 61.300 -0.001 0.000 1.404 146 I CB -0.162 37.856 38.000 0.029 0.000 1.075 146 I HN 0.026 nan 8.210 nan 0.000 0.433 147 S N 0.110 115.744 115.700 -0.110 0.000 2.440 147 S HA -0.197 4.270 4.470 -0.005 0.000 0.238 147 S C 2.007 176.527 174.600 -0.134 0.000 1.010 147 S CA 1.143 59.267 58.200 -0.128 0.000 0.972 147 S CB -0.366 62.807 63.200 -0.045 0.000 0.774 147 S HN 0.527 nan 8.310 nan 0.000 0.501 148 R N 0.278 120.695 120.500 -0.139 0.000 2.090 148 R HA 0.008 4.344 4.340 -0.005 0.000 0.228 148 R C 2.684 178.870 176.300 -0.191 0.000 1.110 148 R CA 1.094 57.087 56.100 -0.177 0.000 0.973 148 R CB -0.587 29.444 30.300 -0.448 0.000 0.869 148 R HN 0.443 nan 8.270 nan 0.000 0.440 149 G N 1.154 109.782 108.800 -0.286 0.000 2.394 149 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.214 149 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.214 149 G C 1.452 175.992 174.900 -0.600 0.000 1.176 149 G CA 0.379 45.153 45.100 -0.543 0.000 0.786 149 G HN 0.106 nan 8.290 nan 0.000 0.533 150 I N 1.380 121.481 120.570 -0.782 0.000 2.127 150 I HA -0.140 4.027 4.170 -0.005 0.000 0.241 150 I C 3.102 179.062 176.117 -0.263 0.000 1.075 150 I CA 1.212 61.993 61.300 -0.864 0.000 1.334 150 I CB -0.567 36.953 38.000 -0.799 0.000 1.040 150 I HN 0.245 nan 8.210 nan 0.000 0.405 151 G N 0.882 109.590 108.800 -0.153 0.000 2.442 151 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.219 151 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.219 151 G C 1.656 176.586 174.900 0.051 0.000 1.141 151 G CA 0.573 45.666 45.100 -0.012 0.000 0.763 151 G HN 0.248 nan 8.290 nan 0.000 0.554 152 L N -0.535 120.716 121.223 0.048 0.000 2.083 152 L HA 0.133 4.469 4.340 -0.005 0.000 0.209 152 L C 2.354 179.349 176.870 0.209 0.000 1.083 152 L CA 1.317 56.226 54.840 0.115 0.000 0.752 152 L CB -0.540 41.596 42.059 0.128 0.000 0.899 152 L HN 0.195 nan 8.230 nan 0.000 0.433 153 F N -0.420 119.550 119.950 0.033 0.000 2.234 153 F HA -0.174 4.350 4.527 -0.005 0.000 0.299 153 F C 2.203 178.084 175.800 0.135 0.000 1.087 153 F CA 1.507 59.569 58.000 0.104 0.000 1.340 153 F CB -0.279 38.821 39.000 0.166 0.000 1.031 153 F HN 0.095 nan 8.300 nan 0.000 0.500 154 M N -1.195 118.480 119.600 0.124 0.000 2.175 154 M HA -0.165 4.312 4.480 -0.005 0.000 0.264 154 M C 2.048 178.453 176.300 0.175 0.000 1.063 154 M CA 1.164 56.561 55.300 0.161 0.000 1.119 154 M CB -0.571 32.123 32.600 0.158 0.000 1.377 154 M HN -0.061 nan 8.290 nan 0.000 0.415 155 V N 0.119 120.116 119.914 0.138 0.000 2.343 155 V HA -0.247 3.869 4.120 -0.005 0.000 0.247 155 V C 2.334 178.498 176.094 0.117 0.000 1.051 155 V CA 2.243 64.638 62.300 0.159 0.000 1.036 155 V CB -1.062 30.890 31.823 0.215 0.000 0.654 155 V HN 0.494 nan 8.190 nan 0.000 0.451 156 T N 0.376 114.979 114.554 0.083 0.000 2.720 156 T HA -0.148 4.198 4.350 -0.005 0.000 0.268 156 T C 1.904 176.628 174.700 0.040 0.000 1.037 156 T CA 1.655 63.771 62.100 0.028 0.000 1.144 156 T CB -0.673 68.220 68.868 0.041 0.000 0.864 156 T HN 0.634 nan 8.240 nan 0.000 0.444 157 G N 0.973 109.825 108.800 0.087 0.000 2.418 157 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.217 157 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.217 157 G C 1.828 177.030 174.900 0.502 0.000 1.158 157 G CA 0.922 46.212 45.100 0.316 0.000 0.771 157 G HN 0.582 nan 8.290 nan 0.000 0.545 158 A N 0.806 123.806 122.820 0.300 0.000 1.902 158 A HA 0.027 4.344 4.320 -0.005 0.000 0.217 158 A C 2.400 179.965 177.584 -0.032 0.000 1.181 158 A CA 1.326 53.386 52.037 0.038 0.000 0.623 158 A CB -0.390 18.545 19.000 -0.108 0.000 0.818 158 A HN 0.370 nan 8.150 nan 0.000 0.443 159 I N -0.452 120.025 120.570 -0.155 0.000 2.163 159 I HA -0.253 3.914 4.170 -0.005 0.000 0.243 159 I C 2.382 178.258 176.117 -0.401 0.000 1.085 159 I CA 1.378 62.340 61.300 -0.563 0.000 1.347 159 I CB -0.321 37.284 38.000 -0.658 0.000 1.044 159 I HN 0.176 nan 8.210 nan 0.000 0.408 160 V N -0.107 119.743 119.914 -0.106 0.000 2.270 160 V HA -0.333 3.784 4.120 -0.005 0.000 0.245 160 V C 2.240 178.333 176.094 -0.002 0.000 1.043 160 V CA 1.981 64.283 62.300 0.004 0.000 1.014 160 V CB -0.843 31.026 31.823 0.076 0.000 0.645 160 V HN 0.369 nan 8.190 nan 0.000 0.447 161 Y N 1.209 121.414 120.300 -0.160 0.000 2.081 161 Y HA -0.350 4.196 4.550 -0.006 0.000 0.280 161 Y C 2.453 178.354 175.900 0.001 0.000 1.163 161 Y CA 2.518 60.472 58.100 -0.243 0.000 1.135 161 Y CB -0.237 38.128 38.460 -0.159 0.000 0.970 161 Y HN 0.440 nan 8.280 nan 0.000 0.498 162 D N -1.385 119.202 120.400 0.311 0.000 2.091 162 D HA -0.196 4.441 4.640 -0.005 0.000 0.199 162 D C 1.706 178.310 176.300 0.506 0.000 0.980 162 D CA 1.616 55.874 54.000 0.430 0.000 0.831 162 D CB -0.428 40.621 40.800 0.415 0.000 0.987 162 D HN 0.334 nan 8.370 nan 0.000 0.460 163 W N 0.149 121.553 121.300 0.173 0.000 2.425 163 W HA 0.085 4.741 4.660 -0.006 0.000 0.277 163 W C 1.462 178.135 176.519 0.257 0.000 1.231 163 W CA 0.053 57.519 57.345 0.201 0.000 1.248 163 W CB -0.841 28.735 29.460 0.192 0.000 1.117 163 W HN 0.141 nan 8.180 nan 0.000 0.568 164 C N -1.183 118.313 119.300 0.328 0.000 2.742 164 C HA 0.194 4.651 4.460 -0.005 0.000 0.283 164 C C 1.903 176.847 174.990 -0.076 0.000 1.451 164 C CA -1.074 57.987 59.018 0.073 0.000 1.785 164 C CB -2.136 25.510 27.740 -0.157 0.000 2.664 164 C HN 0.276 nan 8.230 nan 0.000 0.544 165 Y N 3.658 123.866 120.300 -0.154 0.000 2.165 165 Y HA -0.240 4.308 4.550 -0.005 0.000 0.286 165 Y C 2.096 177.825 175.900 -0.285 0.000 1.155 165 Y CA 2.539 60.396 58.100 -0.404 0.000 1.164 165 Y CB 0.018 38.058 38.460 -0.700 0.000 0.978 165 Y HN 0.492 nan 8.280 nan 0.000 0.513 166 D N -1.209 119.183 120.400 -0.013 0.000 2.378 166 D HA -0.124 4.513 4.640 -0.005 0.000 0.227 166 D C 1.232 177.461 176.300 -0.119 0.000 1.012 166 D CA 0.639 54.618 54.000 -0.035 0.000 0.905 166 D CB -0.372 40.505 40.800 0.128 0.000 0.895 166 D HN 0.378 nan 8.370 nan 0.000 0.532 167 Q N -0.131 119.547 119.800 -0.203 0.000 2.319 167 Q HA 0.259 4.595 4.340 -0.005 0.000 0.209 167 Q C 0.650 176.490 176.000 -0.267 0.000 0.884 167 Q CA -0.139 55.526 55.803 -0.229 0.000 0.938 167 Q CB 0.766 29.304 28.738 -0.332 0.000 1.098 167 Q HN 0.394 nan 8.270 nan 0.000 0.517 168 L N 1.981 122.967 121.223 -0.394 0.000 2.455 168 L HA 0.062 4.399 4.340 -0.005 0.000 0.272 168 L C 0.537 177.230 176.870 -0.296 0.000 1.174 168 L CA 0.230 54.824 54.840 -0.409 0.000 0.869 168 L CB 0.380 42.021 42.059 -0.696 0.000 1.130 168 L HN -0.208 nan 8.230 nan 0.000 0.474 169 K N 4.570 124.864 120.400 -0.175 0.000 2.202 169 K HA 0.155 4.472 4.320 -0.005 0.000 0.264 169 K C -1.535 175.006 176.600 -0.099 0.000 1.010 169 K CA -1.472 54.746 56.287 -0.115 0.000 0.940 169 K CB 0.833 33.294 32.500 -0.063 0.000 0.983 169 K HN 0.248 nan 8.250 nan 0.000 0.475 170 P HA -0.227 nan 4.420 nan 0.000 0.216 170 P C 0.556 177.856 177.300 0.000 0.000 1.153 170 P CA 1.397 64.475 63.100 -0.037 0.000 0.858 170 P CB 0.224 31.912 31.700 -0.020 0.000 0.789 171 E N 0.318 120.519 120.200 0.002 0.000 2.204 171 E HA -0.167 4.180 4.350 -0.005 0.000 0.194 171 E C 1.723 178.349 176.600 0.043 0.000 0.989 171 E CA 1.179 57.590 56.400 0.018 0.000 0.824 171 E CB -1.367 28.337 29.700 0.006 0.000 0.756 171 E HN 0.411 nan 8.360 nan 0.000 0.477 172 E N 1.121 121.350 120.200 0.049 0.000 2.150 172 E HA -0.087 4.260 4.350 -0.005 0.000 0.193 172 E C 1.904 178.668 176.600 0.273 0.000 0.985 172 E CA 0.862 57.343 56.400 0.135 0.000 0.814 172 E CB -0.068 29.702 29.700 0.116 0.000 0.752 172 E HN 0.264 nan 8.360 nan 0.000 0.466 173 K N 0.201 120.690 120.400 0.150 0.000 2.026 173 K HA -0.106 4.211 4.320 -0.005 0.000 0.208 173 K C 2.285 179.066 176.600 0.302 0.000 1.048 173 K CA 1.681 58.116 56.287 0.247 0.000 0.929 173 K CB -0.174 32.393 32.500 0.112 0.000 0.713 173 K HN 0.045 nan 8.250 nan 0.000 0.439 174 T N 0.918 115.572 114.554 0.167 0.000 2.746 174 T HA -0.121 4.226 4.350 -0.005 0.000 0.267 174 T C 1.838 176.582 174.700 0.074 0.000 1.039 174 T CA 1.187 63.351 62.100 0.107 0.000 1.142 174 T CB -0.132 68.772 68.868 0.061 0.000 0.866 174 T HN 0.230 nan 8.240 nan 0.000 0.444 175 R N -0.128 120.413 120.500 0.069 0.000 2.073 175 R HA -0.016 4.320 4.340 -0.005 0.000 0.234 175 R C 2.223 178.468 176.300 -0.091 0.000 1.134 175 R CA 1.352 57.433 56.100 -0.031 0.000 0.952 175 R CB -0.525 29.732 30.300 -0.072 0.000 0.850 175 R HN 0.334 nan 8.270 nan 0.000 0.433 176 F N 0.396 120.313 119.950 -0.054 0.000 2.046 176 F HA -0.279 4.244 4.527 -0.005 0.000 0.297 176 F C 2.498 178.192 175.800 -0.177 0.000 1.123 176 F CA 1.507 59.413 58.000 -0.157 0.000 1.199 176 F CB -0.684 38.430 39.000 0.191 0.000 0.972 176 F HN -0.220 nan 8.300 nan 0.000 0.474 177 V N 0.450 120.487 119.914 0.205 0.000 2.250 177 V HA -0.392 3.725 4.120 -0.005 0.000 0.250 177 V C 2.308 178.322 176.094 -0.134 0.000 1.060 177 V CA 2.185 64.509 62.300 0.041 0.000 1.030 177 V CB -0.705 31.075 31.823 -0.073 0.000 0.643 177 V HN 0.323 nan 8.190 nan 0.000 0.445 178 K N 0.151 120.465 120.400 -0.144 0.000 2.063 178 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 178 K C 2.313 178.817 176.600 -0.160 0.000 1.048 178 K CA 1.623 57.813 56.287 -0.161 0.000 0.928 178 K CB -0.520 31.912 32.500 -0.113 0.000 0.713 178 K HN 0.502 nan 8.250 nan 0.000 0.442 179 A N 1.119 123.809 122.820 -0.217 0.000 1.902 179 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 179 A C 2.029 179.476 177.584 -0.227 0.000 1.181 179 A CA 1.178 53.053 52.037 -0.269 0.000 0.623 179 A CB -0.791 17.940 19.000 -0.448 0.000 0.818 179 A HN 0.226 nan 8.150 nan 0.000 0.443 180 F N -0.372 119.490 119.950 -0.147 0.000 2.171 180 F HA -0.175 4.349 4.527 -0.005 0.000 0.300 180 F C 2.410 178.070 175.800 -0.233 0.000 1.090 180 F CA 1.149 59.051 58.000 -0.164 0.000 1.293 180 F CB -0.158 38.744 39.000 -0.164 0.000 1.013 180 F HN 0.048 nan 8.300 nan 0.000 0.486 181 V N 0.138 119.987 119.914 -0.107 0.000 2.307 181 V HA -0.288 3.829 4.120 -0.005 0.000 0.245 181 V C 2.405 178.417 176.094 -0.136 0.000 1.045 181 V CA 1.910 64.060 62.300 -0.249 0.000 1.024 181 V CB -0.661 31.021 31.823 -0.234 0.000 0.651 181 V HN 0.257 nan 8.190 nan 0.000 0.449 182 R N -0.134 120.320 120.500 -0.077 0.000 2.096 182 R HA -0.181 4.156 4.340 -0.005 0.000 0.240 182 R C 2.276 178.576 176.300 0.000 0.000 1.139 182 R CA 1.845 57.930 56.100 -0.026 0.000 0.952 182 R CB -0.320 29.964 30.300 -0.026 0.000 0.854 182 R HN 0.452 nan 8.270 nan 0.000 0.436 183 L N -0.016 121.209 121.223 0.003 0.000 2.056 183 L HA -0.080 4.257 4.340 -0.005 0.000 0.207 183 L C 2.705 179.571 176.870 -0.008 0.000 1.078 183 L CA 1.194 56.051 54.840 0.029 0.000 0.749 183 L CB -0.467 41.636 42.059 0.073 0.000 0.901 183 L HN 0.309 nan 8.230 nan 0.000 0.433 184 A N -0.031 122.761 122.820 -0.046 0.000 1.972 184 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 184 A C 2.243 179.852 177.584 0.042 0.000 1.169 184 A CA 1.400 53.403 52.037 -0.057 0.000 0.635 184 A CB -0.326 18.507 19.000 -0.278 0.000 0.810 184 A HN 0.315 nan 8.150 nan 0.000 0.446 185 K N -0.799 119.631 120.400 0.050 0.000 2.362 185 K HA 0.021 4.337 4.320 -0.005 0.000 0.200 185 K C 1.629 178.274 176.600 0.074 0.000 1.046 185 K CA 1.172 57.529 56.287 0.117 0.000 0.952 185 K CB -0.205 32.359 32.500 0.107 0.000 0.753 185 K HN 0.556 nan 8.250 nan 0.000 0.466 186 M N 0.607 120.228 119.600 0.036 0.000 2.447 186 M HA 0.032 4.508 4.480 -0.005 0.000 0.264 186 M C 0.447 176.745 176.300 -0.003 0.000 1.095 186 M CA 0.482 55.788 55.300 0.010 0.000 1.125 186 M CB 0.002 32.588 32.600 -0.024 0.000 1.389 186 M HN 0.017 nan 8.290 nan 0.000 0.459 187 L N 0.729 121.958 121.223 0.009 0.000 2.467 187 L HA -0.005 4.332 4.340 -0.005 0.000 0.270 187 L C 1.511 178.401 176.870 0.034 0.000 1.205 187 L CA -0.077 54.770 54.840 0.013 0.000 0.828 187 L CB 0.317 42.399 42.059 0.038 0.000 1.101 187 L HN 0.206 nan 8.230 nan 0.000 0.479 188 E N 0.803 121.019 120.200 0.027 0.000 2.118 188 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 188 E C 1.939 178.566 176.600 0.046 0.000 0.992 188 E CA 1.805 58.223 56.400 0.030 0.000 0.804 188 E CB -0.064 29.649 29.700 0.022 0.000 0.741 188 E HN 0.933 nan 8.360 nan 0.000 0.458 189 C N -0.464 118.874 119.300 0.063 0.000 2.456 189 C HA 0.373 4.829 4.460 -0.005 0.000 0.279 189 C C 1.404 176.441 174.990 0.079 0.000 1.427 189 C CA -0.212 58.851 59.018 0.076 0.000 1.778 189 C CB -1.368 26.430 27.740 0.097 0.000 1.842 189 C HN 0.455 nan 8.230 nan 0.000 0.531 190 G N -0.308 108.546 108.800 0.090 0.000 2.782 190 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.228 190 G HA3 -0.080 3.877 3.960 -0.005 0.000 0.228 190 G C -1.093 173.922 174.900 0.191 0.000 1.372 190 G CA 0.083 45.248 45.100 0.109 0.000 0.862 190 G HN 1.390 nan 8.290 nan 0.000 0.547 191 Y N 0.921 121.248 120.300 0.046 0.000 2.307 191 Y HA 0.551 5.098 4.550 -0.005 0.000 0.323 191 Y C -2.116 173.820 175.900 0.060 0.000 1.100 191 Y CA -1.492 56.642 58.100 0.058 0.000 1.140 191 Y CB 1.609 40.111 38.460 0.070 0.000 1.159 191 Y HN 0.678 nan 8.280 nan 0.000 0.436 192 P HA 0.178 nan 4.420 nan 0.000 0.269 192 P C -2.670 174.545 177.300 -0.141 0.000 1.215 192 P CA -1.242 61.548 63.100 -0.517 0.000 0.780 192 P CB 0.260 31.756 31.700 -0.340 0.000 0.898 193 P HA -0.009 nan 4.420 nan 0.000 0.231 193 P C 0.483 177.801 177.300 0.031 0.000 1.756 193 P CA 0.182 63.311 63.100 0.049 0.000 0.990 193 P CB -0.543 31.208 31.700 0.085 0.000 1.973 194 V N -2.019 117.902 119.914 0.011 0.000 3.444 194 V HA 0.318 4.435 4.120 -0.005 0.000 0.308 194 V C 0.502 176.609 176.094 0.021 0.000 1.371 194 V CA 0.049 62.354 62.300 0.009 0.000 1.141 194 V CB -0.788 31.027 31.823 -0.014 0.000 1.037 194 V HN -0.010 nan 8.190 nan 0.000 0.433 195 K N 0.653 121.074 120.400 0.036 0.000 2.238 195 K HA 0.590 4.907 4.320 -0.005 0.000 0.239 195 K C -0.341 176.282 176.600 0.039 0.000 0.987 195 K CA -0.404 55.902 56.287 0.032 0.000 0.857 195 K CB 1.427 33.947 32.500 0.032 0.000 1.154 195 K HN 0.208 nan 8.250 nan 0.000 0.439 196 D N -0.142 120.273 120.400 0.024 0.000 3.672 196 D HA -0.162 4.474 4.640 -0.005 0.000 0.258 196 D C -1.174 175.132 176.300 0.011 0.000 1.876 196 D CA 1.155 55.166 54.000 0.018 0.000 1.168 196 D CB 0.124 40.943 40.800 0.032 0.000 0.839 196 D HN 0.345 nan 8.370 nan 0.000 1.037 197 K N -0.767 119.636 120.400 0.006 0.000 2.350 197 K HA 0.667 4.984 4.320 -0.005 0.000 0.241 197 K C -0.070 176.492 176.600 -0.063 0.000 0.994 197 K CA -0.630 55.638 56.287 -0.031 0.000 0.839 197 K CB 1.720 34.197 32.500 -0.038 0.000 1.244 197 K HN 0.306 nan 8.250 nan 0.000 0.443 198 S N 0.232 115.820 115.700 -0.187 0.000 2.526 198 S HA 0.201 4.668 4.470 -0.005 0.000 0.220 198 S C 1.587 175.934 174.600 -0.423 0.000 1.017 198 S CA -0.150 57.716 58.200 -0.557 0.000 0.930 198 S CB 0.131 62.985 63.200 -0.576 0.000 0.856 198 S HN 0.476 nan 8.310 nan 0.000 0.497 199 I N 0.880 121.376 120.570 -0.123 0.000 3.616 199 I HA 0.177 4.344 4.170 -0.005 0.000 0.296 199 I C 0.771 177.025 176.117 0.228 0.000 1.226 199 I CA 0.072 61.421 61.300 0.081 0.000 1.394 199 I CB 0.316 38.374 38.000 0.097 0.000 1.171 199 I HN 0.147 nan 8.210 nan 0.000 0.442 200 V N -1.797 118.204 119.914 0.145 0.000 3.119 200 V HA 0.969 5.086 4.120 -0.005 0.000 0.309 200 V C 0.291 176.439 176.094 0.090 0.000 1.304 200 V CA -0.254 62.155 62.300 0.182 0.000 1.057 200 V CB 0.599 32.534 31.823 0.187 0.000 1.150 200 V HN 0.391 nan 8.190 nan 0.000 0.474 201 G N -0.873 107.958 108.800 0.052 0.000 2.782 201 G HA2 0.218 4.174 3.960 -0.005 0.000 0.228 201 G HA3 0.218 4.174 3.960 -0.005 0.000 0.228 201 G C 0.788 175.707 174.900 0.031 0.000 1.372 201 G CA 0.465 45.560 45.100 -0.008 0.000 0.862 201 G HN 2.270 nan 8.290 nan 0.000 0.547 202 A N -0.773 122.051 122.820 0.007 0.000 1.972 202 A HA 0.315 4.632 4.320 -0.005 0.000 0.219 202 A C 2.817 180.451 177.584 0.083 0.000 1.169 202 A CA 3.062 55.119 52.037 0.034 0.000 0.635 202 A CB -0.682 18.325 19.000 0.011 0.000 0.810 202 A HN 2.432 nan 8.150 nan 0.000 0.446 203 A N -1.073 121.808 122.820 0.103 0.000 2.206 203 A HA 0.214 4.531 4.320 -0.005 0.000 0.211 203 A C 1.722 179.478 177.584 0.286 0.000 1.158 203 A CA 1.103 53.245 52.037 0.175 0.000 0.761 203 A CB -0.284 18.823 19.000 0.178 0.000 0.801 203 A HN 0.315 nan 8.150 nan 0.000 0.473 204 S N -0.214 115.615 115.700 0.215 0.000 2.583 204 S HA 0.213 4.679 4.470 -0.005 0.000 0.239 204 S C 0.549 175.234 174.600 0.143 0.000 0.966 204 S CA -0.129 58.226 58.200 0.259 0.000 0.973 204 S CB 0.072 63.410 63.200 0.231 0.000 0.794 204 S HN 0.696 nan 8.310 nan 0.000 0.463 205 E N -0.420 119.821 120.200 0.069 0.000 3.834 205 E HA 0.249 4.596 4.350 -0.005 0.000 0.318 205 E C 0.347 176.865 176.600 -0.136 0.000 0.680 205 E CA -0.587 55.744 56.400 -0.115 0.000 1.860 205 E CB 0.118 29.779 29.700 -0.065 0.000 2.061 205 E HN 0.356 nan 8.360 nan 0.000 0.447 206 W N 1.515 122.843 121.300 0.046 0.000 2.476 206 W HA -0.020 4.637 4.660 -0.005 0.000 0.281 206 W C 2.310 178.820 176.519 -0.016 0.000 1.230 206 W CA 0.631 57.968 57.345 -0.012 0.000 1.287 206 W CB -0.201 29.275 29.460 0.026 0.000 1.108 206 W HN 0.392 nan 8.180 nan 0.000 0.567 207 M N -1.063 118.669 119.600 0.221 0.000 2.117 207 M HA -0.089 4.388 4.480 -0.005 0.000 0.262 207 M C 1.609 177.962 176.300 0.088 0.000 1.065 207 M CA 1.962 57.346 55.300 0.140 0.000 1.114 207 M CB -0.926 31.742 32.600 0.114 0.000 1.361 207 M HN 0.040 nan 8.290 nan 0.000 0.408 208 I N -0.068 120.537 120.570 0.058 0.000 2.685 208 I HA -0.022 4.145 4.170 -0.005 0.000 0.251 208 I C 2.547 178.623 176.117 -0.069 0.000 1.102 208 I CA 0.676 61.968 61.300 -0.013 0.000 1.442 208 I CB -0.136 37.814 38.000 -0.083 0.000 1.194 208 I HN 0.240 nan 8.210 nan 0.000 0.448 209 M N 0.002 119.558 119.600 -0.074 0.000 2.374 209 M HA -0.134 4.343 4.480 -0.005 0.000 0.264 209 M C 2.270 178.542 176.300 -0.047 0.000 1.067 209 M CA 1.557 56.780 55.300 -0.128 0.000 1.103 209 M CB -0.145 32.440 32.600 -0.026 0.000 1.402 209 M HN 0.202 nan 8.290 nan 0.000 0.444 210 R N -0.123 120.381 120.500 0.007 0.000 2.125 210 R HA -0.009 4.328 4.340 -0.005 0.000 0.195 210 R C 1.366 177.717 176.300 0.086 0.000 1.138 210 R CA 0.569 56.688 56.100 0.033 0.000 1.123 210 R CB 0.272 30.482 30.300 -0.150 0.000 1.049 210 R HN 0.110 nan 8.270 nan 0.000 0.503 211 D N 1.166 121.616 120.400 0.083 0.000 2.084 211 D HA -0.131 4.506 4.640 -0.005 0.000 0.199 211 D C 1.890 178.220 176.300 0.050 0.000 0.981 211 D CA 0.847 54.898 54.000 0.085 0.000 0.841 211 D CB -0.295 40.558 40.800 0.088 0.000 0.997 211 D HN 0.100 nan 8.370 nan 0.000 0.454 212 L N 0.679 121.928 121.223 0.043 0.000 2.046 212 L HA -0.098 4.238 4.340 -0.005 0.000 0.208 212 L C 2.343 179.230 176.870 0.027 0.000 1.077 212 L CA 1.002 55.862 54.840 0.033 0.000 0.747 212 L CB -1.102 40.997 42.059 0.067 0.000 0.896 212 L HN 0.059 nan 8.230 nan 0.000 0.432 213 L N -1.056 120.178 121.223 0.019 0.000 2.012 213 L HA -0.214 4.122 4.340 -0.005 0.000 0.210 213 L C 2.564 179.480 176.870 0.077 0.000 1.073 213 L CA 1.863 56.720 54.840 0.029 0.000 0.748 213 L CB -0.840 41.194 42.059 -0.042 0.000 0.891 213 L HN 0.200 nan 8.230 nan 0.000 0.431 214 S N -1.070 114.677 115.700 0.078 0.000 2.359 214 S HA -0.184 4.283 4.470 -0.005 0.000 0.224 214 S C 1.933 176.491 174.600 -0.070 0.000 1.035 214 S CA 1.582 59.815 58.200 0.054 0.000 1.018 214 S CB -0.506 62.800 63.200 0.175 0.000 0.876 214 S HN 0.371 nan 8.310 nan 0.000 0.448 215 V N 1.605 121.437 119.914 -0.138 0.000 2.358 215 V HA -0.102 4.015 4.120 -0.005 0.000 0.246 215 V C 2.654 178.595 176.094 -0.255 0.000 1.047 215 V CA 1.778 63.844 62.300 -0.389 0.000 1.035 215 V CB -1.642 29.844 31.823 -0.561 0.000 0.658 215 V HN 0.571 nan 8.190 nan 0.000 0.452 216 G N 0.487 109.265 108.800 -0.037 0.000 2.491 216 G HA2 -0.276 3.680 3.960 -0.005 0.000 0.218 216 G HA3 -0.276 3.680 3.960 -0.005 0.000 0.218 216 G C 1.569 176.566 174.900 0.162 0.000 1.180 216 G CA 1.397 46.590 45.100 0.156 0.000 0.774 216 G HN 0.490 nan 8.290 nan 0.000 0.562 217 I N 1.492 122.127 120.570 0.109 0.000 2.163 217 I HA -0.232 3.935 4.170 -0.005 0.000 0.243 217 I C 3.325 179.421 176.117 -0.036 0.000 1.085 217 I CA 1.132 62.395 61.300 -0.061 0.000 1.347 217 I CB -0.341 37.626 38.000 -0.055 0.000 1.044 217 I HN 0.262 nan 8.210 nan 0.000 0.408 218 A N 1.365 124.163 122.820 -0.037 0.000 1.902 218 A HA -0.155 4.161 4.320 -0.005 0.000 0.217 218 A C 2.128 179.784 177.584 0.121 0.000 1.181 218 A CA 1.916 53.986 52.037 0.054 0.000 0.623 218 A CB -0.806 18.157 19.000 -0.063 0.000 0.818 218 A HN 0.654 nan 8.150 nan 0.000 0.443 219 I N -4.653 115.859 120.570 -0.096 0.000 3.891 219 I HA 0.279 4.446 4.170 -0.005 0.000 0.331 219 I C 1.640 177.843 176.117 0.144 0.000 1.406 219 I CA -0.174 61.075 61.300 -0.084 0.000 1.139 219 I CB -0.178 37.622 38.000 -0.334 0.000 1.056 219 I HN 0.218 nan 8.210 nan 0.000 0.399 220 Y N 2.596 122.908 120.300 0.020 0.000 2.151 220 Y HA -0.283 4.263 4.550 -0.006 0.000 0.284 220 Y C 2.008 177.928 175.900 0.033 0.000 1.166 220 Y CA 2.079 60.167 58.100 -0.020 0.000 1.163 220 Y CB -0.080 38.266 38.460 -0.191 0.000 0.974 220 Y HN 0.302 nan 8.280 nan 0.000 0.511 221 D N -0.310 120.167 120.400 0.130 0.000 2.219 221 D HA -0.123 4.514 4.640 -0.005 0.000 0.205 221 D C 1.671 178.020 176.300 0.081 0.000 0.970 221 D CA 1.489 55.540 54.000 0.085 0.000 0.851 221 D CB 0.004 40.918 40.800 0.189 0.000 0.943 221 D HN 0.504 nan 8.370 nan 0.000 0.488 222 E N -0.981 119.326 120.200 0.178 0.000 2.251 222 E HA 0.132 4.479 4.350 -0.005 0.000 0.194 222 E C -0.015 176.723 176.600 0.230 0.000 0.964 222 E CA 0.084 56.611 56.400 0.213 0.000 0.868 222 E CB 0.395 30.284 29.700 0.315 0.000 0.828 222 E HN 0.076 nan 8.360 nan 0.000 0.481 223 F N 1.286 121.227 119.950 -0.015 0.000 2.971 223 F HA 0.290 4.815 4.527 -0.004 0.000 0.373 223 F C -2.301 173.456 175.800 -0.070 0.000 1.288 223 F CA -2.145 55.841 58.000 -0.023 0.000 1.204 223 F CB 1.616 40.633 39.000 0.029 0.000 1.852 223 F HN -0.128 nan 8.300 nan 0.000 0.624 224 P HA -0.157 nan 4.420 nan 0.000 0.226 224 P C 1.325 178.493 177.300 -0.221 0.000 1.153 224 P CA 1.037 63.849 63.100 -0.479 0.000 0.777 224 P CB 0.215 31.437 31.700 -0.796 0.000 0.794 225 E N 0.202 120.100 120.200 -0.503 0.000 2.070 225 E HA -0.215 4.132 4.350 -0.005 0.000 0.197 225 E C 2.052 178.649 176.600 -0.004 0.000 1.004 225 E CA 1.225 57.417 56.400 -0.347 0.000 0.805 225 E CB -0.474 28.842 29.700 -0.641 0.000 0.744 225 E HN 0.105 nan 8.360 nan 0.000 0.451 226 M N -0.333 119.366 119.600 0.164 0.000 2.086 226 M HA -0.216 4.261 4.480 -0.005 0.000 0.261 226 M C 2.197 178.659 176.300 0.269 0.000 1.067 226 M CA 1.813 57.339 55.300 0.377 0.000 1.116 226 M CB -0.286 32.535 32.600 0.367 0.000 1.348 226 M HN 0.280 nan 8.290 nan 0.000 0.407 227 Y N 1.221 121.611 120.300 0.150 0.000 2.114 227 Y HA -0.277 4.269 4.550 -0.007 0.000 0.284 227 Y C 1.973 177.944 175.900 0.118 0.000 1.143 227 Y CA 2.191 60.375 58.100 0.141 0.000 1.135 227 Y CB -0.534 38.059 38.460 0.222 0.000 0.980 227 Y HN 0.353 nan 8.280 nan 0.000 0.499 228 N N 0.474 119.302 118.700 0.214 0.000 2.132 228 N HA -0.223 4.514 4.740 -0.005 0.000 0.191 228 N C 1.835 177.327 175.510 -0.029 0.000 1.015 228 N CA 1.931 55.023 53.050 0.069 0.000 0.864 228 N CB -0.525 38.009 38.487 0.079 0.000 1.006 228 N HN 0.442 nan 8.380 nan 0.000 0.430 229 L N -0.354 120.869 121.223 0.000 0.000 2.102 229 L HA 0.071 4.408 4.340 -0.005 0.000 0.202 229 L C 2.321 179.187 176.870 -0.006 0.000 1.076 229 L CA 0.842 55.674 54.840 -0.014 0.000 0.761 229 L CB -0.423 41.615 42.059 -0.034 0.000 0.921 229 L HN 0.103 nan 8.230 nan 0.000 0.444 230 A N 0.149 122.974 122.820 0.008 0.000 1.854 230 A HA -0.071 4.246 4.320 -0.005 0.000 0.214 230 A C 2.463 180.011 177.584 -0.059 0.000 1.192 230 A CA 1.503 53.537 52.037 -0.004 0.000 0.611 230 A CB -0.715 18.301 19.000 0.027 0.000 0.832 230 A HN 0.351 nan 8.150 nan 0.000 0.442 231 A N -0.399 122.296 122.820 -0.208 0.000 1.969 231 A HA 0.160 4.476 4.320 -0.005 0.000 0.218 231 A C 2.365 180.032 177.584 0.139 0.000 1.169 231 A CA 1.811 53.773 52.037 -0.126 0.000 0.635 231 A CB -1.373 17.197 19.000 -0.716 0.000 0.810 231 A HN 0.733 nan 8.150 nan 0.000 0.445 232 G N -0.293 108.499 108.800 -0.014 0.000 2.491 232 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.218 232 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.218 232 G C 1.777 176.734 174.900 0.096 0.000 1.180 232 G CA 1.192 46.315 45.100 0.038 0.000 0.774 232 G HN 0.563 nan 8.290 nan 0.000 0.562 233 R N -0.803 119.747 120.500 0.083 0.000 2.090 233 R HA -0.009 4.328 4.340 -0.005 0.000 0.228 233 R C 2.305 178.709 176.300 0.172 0.000 1.110 233 R CA 1.141 57.310 56.100 0.115 0.000 0.973 233 R CB -0.422 29.948 30.300 0.117 0.000 0.869 233 R HN 0.355 nan 8.270 nan 0.000 0.440 234 F N 0.585 120.495 119.950 -0.067 0.000 2.069 234 F HA -0.208 4.317 4.527 -0.004 0.000 0.298 234 F C 1.520 177.236 175.800 -0.140 0.000 1.113 234 F CA 1.689 59.572 58.000 -0.195 0.000 1.214 234 F CB -0.531 38.244 39.000 -0.376 0.000 0.978 234 F HN -0.050 nan 8.300 nan 0.000 0.474 235 F N 0.415 120.276 119.950 -0.149 0.000 2.206 235 F HA -0.067 4.457 4.527 -0.005 0.000 0.298 235 F C 2.334 178.021 175.800 -0.189 0.000 1.090 235 F CA 1.445 59.300 58.000 -0.242 0.000 1.323 235 F CB -0.515 38.447 39.000 -0.063 0.000 1.028 235 F HN -0.139 nan 8.300 nan 0.000 0.492 236 K N -0.243 120.197 120.400 0.067 0.000 2.103 236 K HA -0.074 4.242 4.320 -0.005 0.000 0.204 236 K C 1.556 178.129 176.600 -0.044 0.000 1.052 236 K CA 1.351 57.646 56.287 0.014 0.000 0.945 236 K CB 0.065 32.580 32.500 0.025 0.000 0.722 236 K HN 0.291 nan 8.250 nan 0.000 0.443 237 E N -2.052 118.125 120.200 -0.038 0.000 2.538 237 E HA 0.060 4.406 4.350 -0.005 0.000 0.188 237 E C 1.791 178.319 176.600 -0.120 0.000 1.014 237 E CA -0.047 56.313 56.400 -0.066 0.000 1.140 237 E CB -0.121 29.568 29.700 -0.018 0.000 1.262 237 E HN 0.147 nan 8.360 nan 0.000 0.488 238 H N 1.702 120.662 119.070 -0.185 0.000 2.265 238 H HA -0.140 4.412 4.556 -0.006 0.000 0.293 238 H C 2.171 177.284 175.328 -0.358 0.000 1.089 238 H CA 1.650 57.594 56.048 -0.173 0.000 1.244 238 H CB -0.281 29.463 29.762 -0.030 0.000 1.355 238 H HN 0.025 nan 8.280 nan 0.000 0.485 239 L N 0.006 120.821 121.223 -0.681 0.000 2.017 239 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 239 L C 2.195 178.822 176.870 -0.404 0.000 1.073 239 L CA 1.132 55.497 54.840 -0.792 0.000 0.745 239 L CB -0.284 41.090 42.059 -1.142 0.000 0.894 239 L HN 0.195 nan 8.230 nan 0.000 0.432 240 V N 0.078 119.819 119.914 -0.289 0.000 2.287 240 V HA -0.321 3.796 4.120 -0.005 0.000 0.248 240 V C 2.760 178.780 176.094 -0.125 0.000 1.053 240 V CA 1.871 64.065 62.300 -0.177 0.000 1.027 240 V CB -1.039 30.695 31.823 -0.149 0.000 0.646 240 V HN 0.563 nan 8.190 nan 0.000 0.447 241 A N -0.232 122.520 122.820 -0.113 0.000 1.898 241 A HA -0.208 4.109 4.320 -0.005 0.000 0.216 241 A C 2.370 180.002 177.584 0.079 0.000 1.181 241 A CA 1.846 53.893 52.037 0.016 0.000 0.620 241 A CB -0.453 18.559 19.000 0.020 0.000 0.819 241 A HN 0.510 nan 8.150 nan 0.000 0.442 242 R N -0.384 120.007 120.500 -0.182 0.000 2.073 242 R HA -0.041 4.296 4.340 -0.005 0.000 0.229 242 R C 1.629 177.279 176.300 -1.082 0.000 1.120 242 R CA 1.297 56.937 56.100 -0.767 0.000 0.967 242 R CB -0.250 29.713 30.300 -0.561 0.000 0.862 242 R HN 0.447 nan 8.270 nan 0.000 0.436 243 N N -0.314 118.054 118.700 -0.553 0.000 2.453 243 N HA -0.180 4.557 4.740 -0.005 0.000 0.183 243 N C 1.055 176.485 175.510 -0.132 0.000 1.041 243 N CA 0.734 53.593 53.050 -0.318 0.000 0.900 243 N CB -0.151 38.238 38.487 -0.162 0.000 0.961 243 N HN 0.342 nan 8.380 nan 0.000 0.443 244 W N 1.250 122.385 121.300 -0.275 0.000 2.418 244 W HA -0.083 4.573 4.660 -0.007 0.000 0.292 244 W C 1.414 177.886 176.519 -0.079 0.000 1.213 244 W CA 0.900 58.158 57.345 -0.146 0.000 1.283 244 W CB -0.351 29.044 29.460 -0.109 0.000 1.119 244 W HN 0.081 nan 8.180 nan 0.000 0.542 245 F N -3.642 116.200 119.950 -0.179 0.000 2.704 245 F HA 0.262 4.786 4.527 -0.005 0.000 0.304 245 F C 1.423 177.208 175.800 -0.026 0.000 1.094 245 F CA -0.500 57.258 58.000 -0.403 0.000 1.275 245 F CB -1.442 37.289 39.000 -0.448 0.000 1.073 245 F HN -0.218 nan 8.300 nan 0.000 0.586 246 Y N 2.229 122.255 120.300 -0.457 0.000 2.151 246 Y HA -0.022 4.526 4.550 -0.005 0.000 0.284 246 Y C -0.467 175.388 175.900 -0.076 0.000 1.166 246 Y CA 0.676 58.642 58.100 -0.224 0.000 1.163 246 Y CB -2.349 36.006 38.460 -0.175 0.000 0.974 246 Y HN 0.104 nan 8.280 nan 0.000 0.511 247 P HA -0.124 nan 4.420 nan 0.000 0.220 247 P C 1.216 178.249 177.300 -0.445 0.000 1.144 247 P CA 2.048 65.058 63.100 -0.150 0.000 0.800 247 P CB -0.015 31.598 31.700 -0.145 0.000 0.772 248 S N -2.555 112.971 115.700 -0.290 0.000 2.597 248 S HA 0.064 4.531 4.470 -0.005 0.000 0.224 248 S C -0.045 174.441 174.600 -0.191 0.000 0.955 248 S CA -0.294 57.720 58.200 -0.311 0.000 0.933 248 S CB -1.133 61.979 63.200 -0.147 0.000 0.788 248 S HN 0.379 nan 8.310 nan 0.000 0.488 249 H N 1.098 120.162 119.070 -0.011 0.000 2.677 249 H HA -0.140 4.413 4.556 -0.006 0.000 0.321 249 H C 0.078 175.320 175.328 -0.143 0.000 1.171 249 H CA 0.253 56.251 56.048 -0.084 0.000 1.139 249 H CB -1.283 28.423 29.762 -0.095 0.000 1.515 249 H HN 0.242 nan 8.280 nan 0.000 0.423 250 N N -0.715 117.957 118.700 -0.046 0.000 3.020 250 N HA 0.437 5.174 4.740 -0.005 0.000 0.248 250 N C -1.386 173.989 175.510 -0.226 0.000 1.480 250 N CA -0.610 52.245 53.050 -0.325 0.000 0.874 250 N CB 1.865 39.856 38.487 -0.827 0.000 1.433 250 N HN 0.115 nan 8.380 nan 0.000 0.530 251 Y N -0.512 119.523 120.300 -0.442 0.000 2.605 251 Y HA 0.295 4.841 4.550 -0.005 0.000 0.343 251 Y C 0.535 176.225 175.900 -0.349 0.000 1.036 251 Y CA -0.325 57.553 58.100 -0.370 0.000 1.065 251 Y CB 1.277 39.509 38.460 -0.380 0.000 1.288 251 Y HN 0.725 nan 8.280 nan 0.000 0.481 252 H N -2.164 116.792 119.070 -0.190 0.000 2.784 252 H HA 0.325 4.877 4.556 -0.005 0.000 0.273 252 H C 0.101 175.478 175.328 0.083 0.000 1.112 252 H CA -0.149 55.847 56.048 -0.087 0.000 1.162 252 H CB 0.464 29.802 29.762 -0.706 0.000 1.586 252 H HN 0.368 nan 8.280 nan 0.000 0.548 253 Q N 1.405 121.214 119.800 0.014 0.000 2.198 253 Q HA 0.313 4.650 4.340 -0.005 0.000 0.209 253 Q C 0.521 176.538 176.000 0.027 0.000 0.848 253 Q CA 0.522 56.394 55.803 0.114 0.000 0.974 253 Q CB 1.212 30.030 28.738 0.134 0.000 1.115 253 Q HN 0.723 nan 8.270 nan 0.000 0.494 254 G N 0.975 109.751 108.800 -0.039 0.000 2.712 254 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.683 254 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.683 254 G C 0.279 175.124 174.900 -0.092 0.000 1.320 254 G CA -0.399 44.629 45.100 -0.119 0.000 0.847 254 G HN 0.059 nan 8.290 nan 0.000 0.553 255 M N 0.409 119.965 119.600 -0.072 0.000 2.618 255 M HA 0.161 4.638 4.480 -0.005 0.000 0.240 255 M C 2.120 178.488 176.300 0.114 0.000 1.123 255 M CA 1.399 56.712 55.300 0.023 0.000 1.060 255 M CB -0.750 31.878 32.600 0.047 0.000 1.535 255 M HN 0.465 nan 8.290 nan 0.000 0.507 256 S N 0.383 116.080 115.700 -0.005 0.000 2.620 256 S HA 0.230 4.697 4.470 -0.005 0.000 0.234 256 S C 1.949 176.521 174.600 -0.047 0.000 1.064 256 S CA 0.570 58.758 58.200 -0.019 0.000 0.920 256 S CB -0.126 63.010 63.200 -0.106 0.000 0.826 256 S HN 0.483 nan 8.310 nan 0.000 0.557 257 A N 1.788 124.503 122.820 -0.176 0.000 2.131 257 A HA -0.036 4.281 4.320 -0.005 0.000 0.220 257 A C 1.990 179.506 177.584 -0.113 0.000 1.158 257 A CA 0.936 52.852 52.037 -0.202 0.000 0.665 257 A CB -0.721 18.078 19.000 -0.334 0.000 0.795 257 A HN 0.384 nan 8.150 nan 0.000 0.460 258 L N 0.413 121.585 121.223 -0.085 0.000 2.043 258 L HA -0.248 4.089 4.340 -0.005 0.000 0.212 258 L C 2.000 178.866 176.870 -0.006 0.000 1.075 258 L CA 2.318 57.078 54.840 -0.135 0.000 0.752 258 L CB -0.736 41.262 42.059 -0.100 0.000 0.891 258 L HN 0.387 nan 8.230 nan 0.000 0.432 259 N N -0.513 118.274 118.700 0.145 0.000 1.997 259 N HA -0.220 4.517 4.740 -0.005 0.000 0.198 259 N C 1.906 177.452 175.510 0.060 0.000 1.063 259 N CA 2.010 55.169 53.050 0.182 0.000 0.860 259 N CB -0.858 37.740 38.487 0.184 0.000 1.063 259 N HN 0.342 nan 8.380 nan 0.000 0.424 260 V N 2.145 122.073 119.914 0.024 0.000 2.295 260 V HA -0.187 3.929 4.120 -0.005 0.000 0.246 260 V C 2.443 178.407 176.094 -0.216 0.000 1.049 260 V CA 1.570 63.821 62.300 -0.081 0.000 1.024 260 V CB -0.179 31.645 31.823 0.002 0.000 0.648 260 V HN 0.271 nan 8.190 nan 0.000 0.447 261 R N -0.808 119.608 120.500 -0.139 0.000 2.070 261 R HA -0.106 4.231 4.340 -0.005 0.000 0.233 261 R C 2.072 178.299 176.300 -0.123 0.000 1.137 261 R CA 1.935 57.963 56.100 -0.119 0.000 0.945 261 R CB -1.463 28.784 30.300 -0.089 0.000 0.845 261 R HN 0.590 nan 8.270 nan 0.000 0.430 262 F N 2.066 121.748 119.950 -0.445 0.000 2.206 262 F HA -0.101 4.423 4.527 -0.006 0.000 0.298 262 F C 2.007 177.699 175.800 -0.179 0.000 1.090 262 F CA 1.255 59.018 58.000 -0.396 0.000 1.323 262 F CB -0.646 38.063 39.000 -0.485 0.000 1.028 262 F HN -0.029 nan 8.300 nan 0.000 0.492 263 T N 0.746 115.179 114.554 -0.202 0.000 2.699 263 T HA -0.238 4.109 4.350 -0.005 0.000 0.268 263 T C 1.873 176.491 174.700 -0.137 0.000 1.036 263 T CA 1.766 63.743 62.100 -0.206 0.000 1.147 263 T CB -0.349 68.460 68.868 -0.099 0.000 0.862 263 T HN 0.310 nan 8.240 nan 0.000 0.446 264 N N 0.839 119.416 118.700 -0.205 0.000 2.216 264 N HA -0.089 4.648 4.740 -0.005 0.000 0.183 264 N C 1.476 177.013 175.510 0.045 0.000 1.017 264 N CA 1.021 54.006 53.050 -0.108 0.000 0.861 264 N CB -0.299 38.016 38.487 -0.287 0.000 0.986 264 N HN 0.367 nan 8.380 nan 0.000 0.428 265 D N 1.254 121.678 120.400 0.040 0.000 2.133 265 D HA -0.125 4.512 4.640 -0.005 0.000 0.195 265 D C 2.061 178.276 176.300 -0.143 0.000 0.997 265 D CA 0.729 54.767 54.000 0.063 0.000 0.840 265 D CB -0.350 40.514 40.800 0.107 0.000 0.947 265 D HN 0.259 nan 8.370 nan 0.000 0.452 266 L N -0.882 120.163 121.223 -0.296 0.000 2.217 266 L HA -0.045 4.291 4.340 -0.005 0.000 0.211 266 L C 2.163 178.969 176.870 -0.107 0.000 1.107 266 L CA 0.326 54.984 54.840 -0.304 0.000 0.783 266 L CB -0.262 41.526 42.059 -0.452 0.000 0.919 266 L HN -0.050 nan 8.230 nan 0.000 0.442 267 F N 0.259 120.168 119.950 -0.069 0.000 2.113 267 F HA -0.223 4.301 4.527 -0.006 0.000 0.297 267 F C 2.635 178.453 175.800 0.029 0.000 1.103 267 F CA 1.416 59.424 58.000 0.014 0.000 1.248 267 F CB -0.459 38.525 39.000 -0.027 0.000 0.999 267 F HN 0.008 nan 8.300 nan 0.000 0.475 268 A N 0.234 123.155 122.820 0.168 0.000 1.908 268 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 268 A C 2.233 179.852 177.584 0.059 0.000 1.181 268 A CA 1.445 53.472 52.037 -0.016 0.000 0.627 268 A CB -1.088 17.767 19.000 -0.243 0.000 0.818 268 A HN 0.395 nan 8.150 nan 0.000 0.445 269 L N -1.535 119.786 121.223 0.163 0.000 1.971 269 L HA -0.222 4.115 4.340 -0.005 0.000 0.215 269 L C 2.332 179.008 176.870 -0.323 0.000 1.072 269 L CA 2.449 57.261 54.840 -0.047 0.000 0.758 269 L CB -1.247 40.634 42.059 -0.296 0.000 0.889 269 L HN 0.672 nan 8.230 nan 0.000 0.433 270 W N 0.073 121.098 121.300 -0.458 0.000 2.381 270 W HA -0.143 4.515 4.660 -0.004 0.000 0.301 270 W C 2.615 178.906 176.519 -0.379 0.000 1.205 270 W CA 0.999 57.931 57.345 -0.688 0.000 1.285 270 W CB -0.279 28.309 29.460 -1.453 0.000 1.133 270 W HN 0.106 nan 8.180 nan 0.000 0.521 271 I N -0.280 120.372 120.570 0.137 0.000 2.179 271 I HA -0.327 3.840 4.170 -0.005 0.000 0.242 271 I C 2.140 178.360 176.117 0.170 0.000 1.088 271 I CA 1.330 62.822 61.300 0.320 0.000 1.357 271 I CB -0.723 37.502 38.000 0.374 0.000 1.051 271 I HN -0.062 nan 8.210 nan 0.000 0.409 272 L N 0.008 121.277 121.223 0.078 0.000 2.109 272 L HA -0.203 4.134 4.340 -0.005 0.000 0.207 272 L C 2.388 179.299 176.870 0.067 0.000 1.086 272 L CA 1.142 56.029 54.840 0.077 0.000 0.760 272 L CB -0.677 41.436 42.059 0.089 0.000 0.910 272 L HN 0.372 nan 8.230 nan 0.000 0.437 273 D N 0.378 120.785 120.400 0.012 0.000 2.084 273 D HA -0.214 4.423 4.640 -0.005 0.000 0.194 273 D C 2.142 178.458 176.300 0.027 0.000 0.990 273 D CA 1.191 55.192 54.000 0.001 0.000 0.826 273 D CB 0.171 40.918 40.800 -0.088 0.000 0.971 273 D HN 0.087 nan 8.370 nan 0.000 0.453 274 R N 0.309 120.845 120.500 0.059 0.000 2.193 274 R HA -0.060 4.276 4.340 -0.005 0.000 0.229 274 R C 2.218 178.592 176.300 0.124 0.000 1.110 274 R CA 0.287 56.472 56.100 0.142 0.000 0.988 274 R CB -0.840 29.646 30.300 0.310 0.000 0.871 274 R HN 0.447 nan 8.270 nan 0.000 0.458 275 M N -0.788 118.868 119.600 0.093 0.000 2.229 275 M HA -0.071 4.406 4.480 -0.005 0.000 0.264 275 M C 0.510 176.805 176.300 -0.008 0.000 1.063 275 M CA 2.040 57.356 55.300 0.025 0.000 1.114 275 M CB 0.261 32.855 32.600 -0.009 0.000 1.387 275 M HN 0.327 nan 8.290 nan 0.000 0.420 276 G N -1.170 107.643 108.800 0.021 0.000 2.155 276 G HA2 -0.074 3.882 3.960 -0.005 0.000 0.130 276 G HA3 -0.074 3.882 3.960 -0.005 0.000 0.130 276 G C 0.348 175.292 174.900 0.073 0.000 1.027 276 G CA 0.103 45.218 45.100 0.025 0.000 0.705 276 G HN 0.603 nan 8.290 nan 0.000 0.496 277 A N 0.020 122.905 122.820 0.109 0.000 2.387 277 A HA 0.687 5.004 4.320 -0.005 0.000 0.234 277 A C 2.061 179.835 177.584 0.316 0.000 1.253 277 A CA 1.489 53.681 52.037 0.258 0.000 0.894 277 A CB -0.332 18.779 19.000 0.186 0.000 0.963 277 A HN 2.446 nan 8.150 nan 0.000 0.508 278 G N 0.526 109.429 108.800 0.172 0.000 2.569 278 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.259 278 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.259 278 G C -0.144 174.842 174.900 0.143 0.000 1.263 278 G CA 0.003 45.181 45.100 0.129 0.000 0.928 278 G HN 0.777 nan 8.290 nan 0.000 0.572 279 N N 0.561 119.345 118.700 0.140 0.000 2.414 279 N HA 0.367 5.104 4.740 -0.005 0.000 0.256 279 N C 1.456 177.066 175.510 0.166 0.000 1.029 279 N CA 0.303 53.439 53.050 0.143 0.000 0.948 279 N CB 1.411 40.005 38.487 0.178 0.000 1.102 279 N HN 1.326 nan 8.380 nan 0.000 0.496 280 V N 1.460 121.471 119.914 0.162 0.000 3.506 280 V HA 0.401 4.518 4.120 -0.005 0.000 0.263 280 V C 0.514 176.579 176.094 -0.049 0.000 1.203 280 V CA 0.357 62.730 62.300 0.121 0.000 1.133 280 V CB -0.924 30.992 31.823 0.154 0.000 0.802 280 V HN 0.256 nan 8.190 nan 0.000 0.459 281 F N 1.753 121.775 119.950 0.120 0.000 2.371 281 F HA 0.398 4.923 4.527 -0.004 0.000 0.329 281 F C 0.932 176.824 175.800 0.153 0.000 1.107 281 F CA -0.847 57.225 58.000 0.121 0.000 1.137 281 F CB 0.369 39.513 39.000 0.241 0.000 1.214 281 F HN -0.023 nan 8.300 nan 0.000 0.536 282 N N 3.289 122.207 118.700 0.363 0.000 2.411 282 N HA -0.022 4.714 4.740 -0.005 0.000 0.261 282 N C -1.928 173.807 175.510 0.375 0.000 1.248 282 N CA -0.788 52.443 53.050 0.302 0.000 0.885 282 N CB 1.113 39.748 38.487 0.246 0.000 1.062 282 N HN 0.201 nan 8.380 nan 0.000 0.471 283 P HA -0.055 nan 4.420 nan 0.000 0.223 283 P C 1.097 178.463 177.300 0.111 0.000 1.144 283 P CA 0.802 64.062 63.100 0.266 0.000 0.783 283 P CB -0.040 31.806 31.700 0.244 0.000 0.771 284 G N 0.143 109.069 108.800 0.209 0.000 2.516 284 G HA2 -0.319 3.637 3.960 -0.005 0.000 0.221 284 G HA3 -0.319 3.637 3.960 -0.005 0.000 0.221 284 G C 1.540 176.447 174.900 0.011 0.000 1.107 284 G CA 0.420 45.688 45.100 0.282 0.000 0.747 284 G HN 0.328 nan 8.290 nan 0.000 0.567 285 Q N -0.247 119.469 119.800 -0.140 0.000 2.197 285 Q HA -0.254 4.083 4.340 -0.005 0.000 0.207 285 Q C 2.431 178.106 176.000 -0.541 0.000 0.984 285 Q CA 1.772 57.312 55.803 -0.438 0.000 0.869 285 Q CB -0.200 28.477 28.738 -0.102 0.000 0.906 285 Q HN 0.733 nan 8.270 nan 0.000 0.426 286 Q N -0.715 118.473 119.800 -1.019 0.000 2.181 286 Q HA -0.165 4.172 4.340 -0.005 0.000 0.205 286 Q C 0.712 176.141 176.000 -0.952 0.000 0.980 286 Q CA 1.425 56.407 55.803 -1.369 0.000 0.862 286 Q CB 0.037 27.646 28.738 -1.880 0.000 0.905 286 Q HN 0.494 nan 8.270 nan 0.000 0.429 287 F N -0.952 118.679 119.950 -0.533 0.000 2.695 287 F HA 0.222 4.745 4.527 -0.006 0.000 0.303 287 F C 1.446 177.052 175.800 -0.323 0.000 1.091 287 F CA -0.336 57.253 58.000 -0.686 0.000 1.300 287 F CB 0.248 38.444 39.000 -1.340 0.000 1.071 287 F HN 0.005 nan 8.300 nan 0.000 0.578 288 I N -0.151 120.320 120.570 -0.165 0.000 2.208 288 I HA -0.288 3.878 4.170 -0.005 0.000 0.245 288 I C 2.265 178.285 176.117 -0.161 0.000 1.097 288 I CA 1.228 62.387 61.300 -0.236 0.000 1.363 288 I CB -0.223 37.389 38.000 -0.646 0.000 1.051 288 I HN 0.149 nan 8.210 nan 0.000 0.413 289 L N -0.419 120.779 121.223 -0.042 0.000 2.376 289 L HA -0.158 4.178 4.340 -0.005 0.000 0.219 289 L C 2.045 178.977 176.870 0.103 0.000 1.133 289 L CA 1.433 56.278 54.840 0.007 0.000 0.816 289 L CB -0.721 41.416 42.059 0.130 0.000 0.933 289 L HN 0.146 nan 8.230 nan 0.000 0.449 290 Y N -0.433 119.867 120.300 0.001 0.000 2.241 290 Y HA -0.315 4.232 4.550 -0.005 0.000 0.286 290 Y C 2.421 178.416 175.900 0.159 0.000 1.166 290 Y CA 1.671 59.831 58.100 0.099 0.000 1.203 290 Y CB -0.687 37.848 38.460 0.126 0.000 0.977 290 Y HN 0.361 nan 8.280 nan 0.000 0.529 291 D N -0.630 119.880 120.400 0.182 0.000 2.104 291 D HA -0.197 4.440 4.640 -0.005 0.000 0.194 291 D C 2.262 178.601 176.300 0.066 0.000 0.994 291 D CA 1.430 55.484 54.000 0.090 0.000 0.830 291 D CB -0.216 40.565 40.800 -0.032 0.000 0.959 291 D HN 0.242 nan 8.370 nan 0.000 0.452 292 A N 0.154 122.936 122.820 -0.063 0.000 1.933 292 A HA -0.139 4.178 4.320 -0.005 0.000 0.218 292 A C 2.400 180.012 177.584 0.046 0.000 1.175 292 A CA 1.201 53.156 52.037 -0.136 0.000 0.628 292 A CB -0.802 17.872 19.000 -0.545 0.000 0.814 292 A HN 0.394 nan 8.150 nan 0.000 0.444 293 I N -2.174 118.443 120.570 0.078 0.000 2.226 293 I HA -0.280 3.887 4.170 -0.005 0.000 0.245 293 I C 2.312 178.553 176.117 0.207 0.000 1.100 293 I CA 1.530 62.885 61.300 0.092 0.000 1.374 293 I CB -0.484 37.476 38.000 -0.067 0.000 1.057 293 I HN 0.376 nan 8.210 nan 0.000 0.413 294 Y N 1.098 121.516 120.300 0.195 0.000 2.352 294 Y HA -0.140 4.407 4.550 -0.005 0.000 0.292 294 Y C 2.212 178.143 175.900 0.052 0.000 1.136 294 Y CA 1.294 59.521 58.100 0.211 0.000 1.227 294 Y CB -0.166 38.363 38.460 0.116 0.000 0.991 294 Y HN 0.058 nan 8.280 nan 0.000 0.545 295 K N 0.044 120.540 120.400 0.160 0.000 2.404 295 K HA 0.032 4.348 4.320 -0.005 0.000 0.194 295 K C 0.504 177.118 176.600 0.022 0.000 1.023 295 K CA -0.233 56.085 56.287 0.052 0.000 1.094 295 K CB 0.236 32.751 32.500 0.025 0.000 0.841 295 K HN -0.092 nan 8.250 nan 0.000 0.523 296 R N 2.136 122.680 120.500 0.073 0.000 2.401 296 R HA 0.053 4.390 4.340 -0.005 0.000 0.299 296 R C -0.595 175.684 176.300 -0.036 0.000 1.064 296 R CA 0.235 56.366 56.100 0.053 0.000 1.000 296 R CB 0.248 30.622 30.300 0.125 0.000 0.973 296 R HN -0.064 nan 8.270 nan 0.000 0.438 297 R N 5.291 125.709 120.500 -0.137 0.000 2.546 297 R HA 0.280 4.616 4.340 -0.005 0.000 0.266 297 R C -1.486 174.767 176.300 -0.078 0.000 1.086 297 R CA -1.455 54.480 56.100 -0.275 0.000 1.160 297 R CB 0.362 30.327 30.300 -0.558 0.000 1.138 297 R HN 0.571 nan 8.270 nan 0.000 0.567 298 P HA -0.055 nan 4.420 nan 0.000 0.245 298 P C -0.458 176.878 177.300 0.061 0.000 1.212 298 P CA 0.878 64.016 63.100 0.062 0.000 0.774 298 P CB 0.223 31.985 31.700 0.104 0.000 0.999 299 D N -1.629 118.798 120.400 0.046 0.000 2.363 299 D HA 0.153 4.790 4.640 -0.005 0.000 0.214 299 D C 1.398 177.707 176.300 0.015 0.000 1.093 299 D CA 0.105 54.136 54.000 0.051 0.000 0.837 299 D CB -0.502 40.353 40.800 0.092 0.000 0.948 299 D HN 0.184 nan 8.370 nan 0.000 0.507 300 G N -0.207 108.590 108.800 -0.005 0.000 2.217 300 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.246 300 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.246 300 G C 0.285 175.134 174.900 -0.085 0.000 0.990 300 G CA 0.036 45.110 45.100 -0.044 0.000 0.627 300 G HN 0.379 nan 8.290 nan 0.000 0.522 301 Q N 0.058 119.826 119.800 -0.054 0.000 2.169 301 Q HA 0.718 5.055 4.340 -0.005 0.000 0.234 301 Q C 0.620 176.597 176.000 -0.038 0.000 0.980 301 Q CA -0.468 55.308 55.803 -0.044 0.000 0.941 301 Q CB 1.108 29.852 28.738 0.010 0.000 1.199 301 Q HN 0.375 nan 8.270 nan 0.000 0.496 302 I N 1.071 121.643 120.570 0.003 0.000 2.648 302 I HA 0.246 4.412 4.170 -0.005 0.000 0.304 302 I C 0.232 176.362 176.117 0.022 0.000 1.009 302 I CA -1.174 60.145 61.300 0.032 0.000 1.114 302 I CB 1.044 39.119 38.000 0.126 0.000 1.293 302 I HN 0.466 nan 8.210 nan 0.000 0.449 303 L N 3.585 124.803 121.223 -0.009 0.000 2.506 303 L HA 0.217 4.554 4.340 -0.005 0.000 0.281 303 L C 0.762 177.663 176.870 0.052 0.000 1.228 303 L CA 0.479 55.325 54.840 0.009 0.000 0.850 303 L CB 0.530 42.578 42.059 -0.019 0.000 1.110 303 L HN 0.823 nan 8.230 nan 0.000 0.496 304 A N 2.798 125.681 122.820 0.105 0.000 2.327 304 A HA 0.672 4.989 4.320 -0.005 0.000 0.255 304 A C 0.293 177.882 177.584 0.007 0.000 1.099 304 A CA 0.287 52.403 52.037 0.131 0.000 0.801 304 A CB 0.030 19.194 19.000 0.273 0.000 1.062 304 A HN 1.284 nan 8.150 nan 0.000 0.496 305 G N -1.247 107.526 108.800 -0.044 0.000 1.950 305 G HA2 0.640 4.597 3.960 -0.005 0.000 0.231 305 G HA3 0.640 4.597 3.960 -0.005 0.000 0.231 305 G C 0.267 174.984 174.900 -0.304 0.000 1.685 305 G CA 0.417 45.401 45.100 -0.192 0.000 0.922 305 G HN 2.685 nan 8.290 nan 0.000 0.717 306 G N 1.879 110.306 108.800 -0.621 0.000 2.645 306 G HA2 0.000 3.957 3.960 -0.005 0.000 0.246 306 G HA3 0.000 3.957 3.960 -0.005 0.000 0.246 306 G C -0.255 174.206 174.900 -0.732 0.000 1.322 306 G CA 0.109 44.639 45.100 -0.949 0.000 0.898 306 G HN 1.109 nan 8.290 nan 0.000 0.573 307 D N 1.213 121.474 120.400 -0.231 0.000 2.349 307 D HA 0.409 5.046 4.640 -0.005 0.000 0.266 307 D C 0.784 177.035 176.300 -0.082 0.000 1.293 307 D CA 1.258 55.297 54.000 0.066 0.000 0.926 307 D CB 0.642 41.335 40.800 -0.178 0.000 1.090 307 D HN 1.319 nan 8.370 nan 0.000 0.502 308 V N -0.069 119.971 119.914 0.209 0.000 3.087 308 V HA 0.588 4.704 4.120 -0.005 0.000 0.306 308 V C -0.575 175.399 176.094 -0.200 0.000 1.187 308 V CA -1.044 61.237 62.300 -0.032 0.000 0.999 308 V CB 2.937 34.713 31.823 -0.078 0.000 1.049 308 V HN 0.108 nan 8.190 nan 0.000 0.431 309 D N 0.355 120.566 120.400 -0.314 0.000 2.506 309 D HA 0.680 5.317 4.640 -0.005 0.000 0.254 309 D C -1.439 174.463 176.300 -0.665 0.000 1.089 309 D CA 0.027 53.733 54.000 -0.490 0.000 1.050 309 D CB 1.995 42.736 40.800 -0.099 0.000 1.221 309 D HN 0.700 nan 8.370 nan 0.000 0.589 310 Y N -0.691 119.655 120.300 0.076 0.000 2.512 310 Y HA 0.526 5.073 4.550 -0.005 0.000 0.348 310 Y C 0.174 176.102 175.900 0.046 0.000 0.990 310 Y CA -0.814 57.325 58.100 0.065 0.000 1.033 310 Y CB 2.220 40.727 38.460 0.078 0.000 1.259 310 Y HN 0.130 nan 8.280 nan 0.000 0.461 311 S N 0.962 116.772 115.700 0.182 0.000 2.570 311 S HA 0.596 5.063 4.470 -0.005 0.000 0.270 311 S C -0.575 174.076 174.600 0.085 0.000 1.149 311 S CA -0.805 57.458 58.200 0.106 0.000 0.837 311 S CB 1.430 64.664 63.200 0.057 0.000 1.124 311 S HN 0.730 nan 8.310 nan 0.000 0.465 312 R N 1.430 121.968 120.500 0.062 0.000 2.572 312 R HA 0.300 4.637 4.340 -0.005 0.000 0.370 312 R C 0.694 177.012 176.300 0.030 0.000 1.005 312 R CA -0.105 56.024 56.100 0.048 0.000 1.146 312 R CB 0.250 30.582 30.300 0.054 0.000 1.390 312 R HN 0.584 nan 8.270 nan 0.000 0.553 313 K N 0.229 120.644 120.400 0.025 0.000 2.202 313 K HA 0.113 4.429 4.320 -0.005 0.000 0.201 313 K C 0.621 177.227 176.600 0.010 0.000 1.051 313 K CA 0.647 56.946 56.287 0.020 0.000 0.977 313 K CB 0.766 33.281 32.500 0.024 0.000 0.792 313 K HN -0.173 nan 8.250 nan 0.000 0.469 314 K N 1.288 121.683 120.400 -0.009 0.000 2.501 314 K HA 0.291 4.608 4.320 -0.005 0.000 0.252 314 K C -2.897 173.630 176.600 -0.122 0.000 0.934 314 K CA -2.132 54.137 56.287 -0.031 0.000 0.797 314 K CB 2.016 34.515 32.500 -0.002 0.000 1.270 314 K HN -0.284 nan 8.250 nan 0.000 0.431 315 P HA -0.024 nan 4.420 nan 0.000 0.269 315 P C -1.332 175.536 177.300 -0.720 0.000 1.211 315 P CA -0.150 62.702 63.100 -0.412 0.000 0.781 315 P CB 0.459 31.890 31.700 -0.447 0.000 0.877 316 K N 1.814 121.848 120.400 -0.609 0.000 2.172 316 K HA 0.377 4.694 4.320 -0.005 0.000 0.276 316 K C -1.388 174.794 176.600 -0.696 0.000 1.013 316 K CA -0.206 55.748 56.287 -0.555 0.000 0.913 316 K CB 0.201 32.516 32.500 -0.308 0.000 1.055 316 K HN 0.366 nan 8.250 nan 0.000 0.461 317 Y N 2.601 122.737 120.300 -0.273 0.000 2.499 317 Y HA 0.330 4.877 4.550 -0.006 0.000 0.347 317 Y C -0.814 174.837 175.900 -0.414 0.000 0.987 317 Y CA -0.971 56.993 58.100 -0.227 0.000 1.044 317 Y CB 1.733 40.138 38.460 -0.093 0.000 1.245 317 Y HN 0.460 nan 8.280 nan 0.000 0.461 318 Y N 0.864 121.313 120.300 0.249 0.000 2.602 318 Y HA 0.162 4.709 4.550 -0.005 0.000 0.373 318 Y C 1.250 177.271 175.900 0.202 0.000 0.960 318 Y CA -0.517 57.696 58.100 0.188 0.000 1.281 318 Y CB 0.532 39.085 38.460 0.155 0.000 1.308 318 Y HN 0.694 nan 8.280 nan 0.000 0.595 319 T N -0.232 114.488 114.554 0.278 0.000 2.622 319 T HA -0.255 4.092 4.350 -0.005 0.000 0.266 319 T C 2.034 176.937 174.700 0.337 0.000 1.047 319 T CA 1.702 63.980 62.100 0.296 0.000 1.159 319 T CB -0.063 68.912 68.868 0.178 0.000 0.863 319 T HN 0.428 nan 8.240 nan 0.000 0.422 320 M N 1.450 121.189 119.600 0.231 0.000 2.099 320 M HA 0.053 4.530 4.480 -0.005 0.000 0.262 320 M C -1.239 175.092 176.300 0.053 0.000 1.067 320 M CA 1.251 56.630 55.300 0.131 0.000 1.124 320 M CB -1.075 31.615 32.600 0.150 0.000 1.353 320 M HN 0.059 nan 8.290 nan 0.000 0.410 321 P HA -0.061 nan 4.420 nan 0.000 0.216 321 P C 1.023 178.365 177.300 0.069 0.000 1.150 321 P CA 2.020 65.129 63.100 0.015 0.000 0.837 321 P CB -0.323 31.473 31.700 0.160 0.000 0.786 322 A N -0.759 122.164 122.820 0.171 0.000 1.930 322 A HA -0.154 4.162 4.320 -0.005 0.000 0.217 322 A C 2.099 179.723 177.584 0.067 0.000 1.175 322 A CA 1.281 53.431 52.037 0.188 0.000 0.627 322 A CB -1.601 17.579 19.000 0.301 0.000 0.815 322 A HN 0.144 nan 8.150 nan 0.000 0.443 323 L N 0.002 121.177 121.223 -0.080 0.000 1.976 323 L HA -0.121 4.216 4.340 -0.005 0.000 0.209 323 L C 2.327 179.074 176.870 -0.204 0.000 1.071 323 L CA 1.915 56.485 54.840 -0.450 0.000 0.746 323 L CB -0.633 41.048 42.059 -0.631 0.000 0.890 323 L HN 0.405 nan 8.230 nan 0.000 0.432 324 L N -0.681 120.462 121.223 -0.134 0.000 2.027 324 L HA -0.133 4.204 4.340 -0.005 0.000 0.206 324 L C 2.663 179.699 176.870 0.277 0.000 1.074 324 L CA 1.197 56.039 54.840 0.005 0.000 0.745 324 L CB -1.069 40.893 42.059 -0.160 0.000 0.898 324 L HN 0.387 nan 8.230 nan 0.000 0.433 325 A N 0.403 123.301 122.820 0.130 0.000 1.898 325 A HA -0.056 4.261 4.320 -0.005 0.000 0.216 325 A C 2.413 180.185 177.584 0.313 0.000 1.181 325 A CA 1.554 53.739 52.037 0.246 0.000 0.620 325 A CB -1.231 17.860 19.000 0.151 0.000 0.819 325 A HN 0.418 nan 8.150 nan 0.000 0.442 326 G N -0.862 108.055 108.800 0.194 0.000 2.418 326 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.217 326 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.217 326 G C 1.796 176.793 174.900 0.163 0.000 1.158 326 G CA 1.311 46.512 45.100 0.168 0.000 0.771 326 G HN 0.478 nan 8.290 nan 0.000 0.545 327 S N -0.862 114.936 115.700 0.163 0.000 2.414 327 S HA -0.006 4.461 4.470 -0.005 0.000 0.227 327 S C 1.860 176.634 174.600 0.290 0.000 1.022 327 S CA 0.618 58.934 58.200 0.194 0.000 0.958 327 S CB -0.255 63.034 63.200 0.147 0.000 0.797 327 S HN 0.522 nan 8.310 nan 0.000 0.493 328 Y N 0.588 121.004 120.300 0.194 0.000 2.206 328 Y HA -0.037 4.509 4.550 -0.006 0.000 0.292 328 Y C 1.404 177.079 175.900 -0.374 0.000 1.123 328 Y CA 1.316 59.247 58.100 -0.281 0.000 1.142 328 Y CB -0.134 37.881 38.460 -0.742 0.000 1.006 328 Y HN 0.222 nan 8.280 nan 0.000 0.518 329 Y N 0.777 121.130 120.300 0.087 0.000 2.490 329 Y HA 0.123 4.669 4.550 -0.006 0.000 0.281 329 Y C 0.342 176.220 175.900 -0.038 0.000 1.174 329 Y CA -0.057 58.038 58.100 -0.009 0.000 1.295 329 Y CB 0.032 38.481 38.460 -0.018 0.000 1.062 329 Y HN -0.115 nan 8.280 nan 0.000 0.522 330 K N 1.082 121.534 120.400 0.086 0.000 3.148 330 K HA -0.247 4.070 4.320 -0.005 0.000 0.267 330 K C -0.961 175.695 176.600 0.093 0.000 0.996 330 K CA 0.713 57.036 56.287 0.059 0.000 0.737 330 K CB -1.659 30.846 32.500 0.007 0.000 1.308 330 K HN 0.432 nan 8.250 nan 0.000 0.470 331 D N 0.976 121.455 120.400 0.130 0.000 2.329 331 D HA 0.142 4.779 4.640 -0.005 0.000 0.232 331 D C 0.795 177.158 176.300 0.106 0.000 1.088 331 D CA -0.245 53.843 54.000 0.147 0.000 0.835 331 D CB 0.708 41.623 40.800 0.191 0.000 1.078 331 D HN 0.185 nan 8.370 nan 0.000 0.495 332 E N 2.524 122.740 120.200 0.025 0.000 2.152 332 E HA -0.163 4.184 4.350 -0.005 0.000 0.192 332 E C 1.078 177.622 176.600 -0.092 0.000 0.983 332 E CA 0.811 57.169 56.400 -0.070 0.000 0.818 332 E CB 0.176 29.760 29.700 -0.194 0.000 0.758 332 E HN 0.638 nan 8.360 nan 0.000 0.467 333 Y N 0.825 121.120 120.300 -0.008 0.000 2.200 333 Y HA -0.168 4.379 4.550 -0.006 0.000 0.290 333 Y C 2.220 178.095 175.900 -0.041 0.000 1.137 333 Y CA 0.789 58.817 58.100 -0.120 0.000 1.163 333 Y CB -0.073 38.181 38.460 -0.343 0.000 0.988 333 Y HN -0.004 nan 8.280 nan 0.000 0.518 334 L N -0.386 120.926 121.223 0.150 0.000 2.131 334 L HA -0.181 4.156 4.340 -0.005 0.000 0.206 334 L C 2.334 179.321 176.870 0.194 0.000 1.087 334 L CA 0.965 55.897 54.840 0.153 0.000 0.767 334 L CB -0.576 41.579 42.059 0.161 0.000 0.917 334 L HN 0.337 nan 8.230 nan 0.000 0.441 335 N N 0.232 119.038 118.700 0.176 0.000 2.166 335 N HA -0.266 4.471 4.740 -0.005 0.000 0.186 335 N C 2.022 177.665 175.510 0.223 0.000 1.019 335 N CA 1.352 54.521 53.050 0.198 0.000 0.856 335 N CB -0.029 38.540 38.487 0.137 0.000 0.993 335 N HN 0.312 nan 8.380 nan 0.000 0.426 336 Y N 1.773 122.109 120.300 0.060 0.000 2.165 336 Y HA -0.229 4.318 4.550 -0.006 0.000 0.286 336 Y C 2.494 178.426 175.900 0.054 0.000 1.155 336 Y CA 2.061 60.177 58.100 0.027 0.000 1.164 336 Y CB -0.325 38.122 38.460 -0.021 0.000 0.978 336 Y HN 0.079 nan 8.280 nan 0.000 0.513 337 E N 0.026 120.364 120.200 0.229 0.000 2.058 337 E HA -0.266 4.081 4.350 -0.005 0.000 0.194 337 E C 2.011 178.678 176.600 0.112 0.000 0.997 337 E CA 1.775 58.285 56.400 0.182 0.000 0.801 337 E CB -0.883 28.957 29.700 0.232 0.000 0.746 337 E HN 0.532 nan 8.360 nan 0.000 0.450 338 F N 0.567 120.527 119.950 0.016 0.000 2.134 338 F HA -0.089 4.435 4.527 -0.005 0.000 0.299 338 F C 1.750 177.481 175.800 -0.114 0.000 1.097 338 F CA 1.344 59.330 58.000 -0.025 0.000 1.264 338 F CB -0.256 38.745 39.000 0.001 0.000 1.001 338 F HN 0.036 nan 8.300 nan 0.000 0.479 339 L N 0.152 121.206 121.223 -0.281 0.000 2.362 339 L HA -0.165 4.172 4.340 -0.005 0.000 0.219 339 L C 2.189 178.771 176.870 -0.480 0.000 1.134 339 L CA 0.935 55.514 54.840 -0.434 0.000 0.807 339 L CB -0.640 41.290 42.059 -0.214 0.000 0.927 339 L HN 0.146 nan 8.230 nan 0.000 0.447 340 K N -0.222 119.900 120.400 -0.462 0.000 2.097 340 K HA -0.148 4.168 4.320 -0.005 0.000 0.206 340 K C 0.297 176.550 176.600 -0.579 0.000 1.049 340 K CA 1.105 57.141 56.287 -0.419 0.000 0.933 340 K CB 0.020 32.384 32.500 -0.227 0.000 0.717 340 K HN 0.056 nan 8.250 nan 0.000 0.442 341 D N -0.809 119.132 120.400 -0.764 0.000 2.668 341 D HA 0.091 4.728 4.640 -0.005 0.000 0.247 341 D C -2.682 173.191 176.300 -0.712 0.000 1.268 341 D CA -1.810 51.710 54.000 -0.801 0.000 0.842 341 D CB 0.998 40.996 40.800 -1.337 0.000 1.399 341 D HN -0.149 nan 8.370 nan 0.000 0.530 342 P HA 0.213 nan 4.420 nan 0.000 0.225 342 P C -0.859 176.225 177.300 -0.360 0.000 1.768 342 P CA -0.265 62.244 63.100 -0.984 0.000 0.943 342 P CB -0.223 31.018 31.700 -0.766 0.000 1.936 343 N N 0.502 119.059 118.700 -0.238 0.000 2.617 343 N HA 0.165 4.902 4.740 -0.005 0.000 0.263 343 N C -0.868 174.644 175.510 0.004 0.000 1.074 343 N CA -0.455 52.544 53.050 -0.084 0.000 0.841 343 N CB 2.280 40.704 38.487 -0.105 0.000 1.221 343 N HN -0.020 nan 8.380 nan 0.000 0.529 344 V N 1.234 121.184 119.914 0.060 0.000 2.686 344 V HA 0.146 4.263 4.120 -0.005 0.000 0.295 344 V C 0.696 176.808 176.094 0.031 0.000 1.057 344 V CA -0.483 61.862 62.300 0.076 0.000 1.012 344 V CB 1.394 33.272 31.823 0.091 0.000 1.006 344 V HN 0.551 nan 8.190 nan 0.000 0.477 345 E N 6.103 126.325 120.200 0.035 0.000 2.481 345 E HA 0.014 4.361 4.350 -0.005 0.000 0.263 345 E C -1.665 174.921 176.600 -0.023 0.000 0.992 345 E CA -0.751 55.680 56.400 0.051 0.000 0.938 345 E CB 0.986 30.764 29.700 0.131 0.000 0.933 345 E HN 0.498 nan 8.360 nan 0.000 0.453 346 P HA -0.229 nan 4.420 nan 0.000 0.216 346 P C 0.569 177.855 177.300 -0.024 0.000 1.157 346 P CA 1.933 65.026 63.100 -0.012 0.000 0.880 346 P CB -0.090 31.607 31.700 -0.005 0.000 0.791 347 H N -2.966 116.057 119.070 -0.079 0.000 2.545 347 H HA 0.043 4.595 4.556 -0.006 0.000 0.282 347 H C 0.818 176.125 175.328 -0.035 0.000 1.020 347 H CA 0.872 56.857 56.048 -0.104 0.000 1.243 347 H CB -1.112 28.515 29.762 -0.224 0.000 1.377 347 H HN 0.079 nan 8.280 nan 0.000 0.581 348 C N 0.753 119.785 119.300 -0.446 0.000 3.038 348 C HA 0.220 4.677 4.460 -0.005 0.000 0.279 348 C C 2.002 176.970 174.990 -0.037 0.000 1.276 348 C CA -0.593 58.334 59.018 -0.153 0.000 1.697 348 C CB -0.035 27.572 27.740 -0.222 0.000 2.032 348 C HN 0.495 nan 8.230 nan 0.000 0.636 349 K N 1.408 121.754 120.400 -0.089 0.000 2.103 349 K HA -0.132 4.184 4.320 -0.005 0.000 0.207 349 K C 1.816 178.356 176.600 -0.101 0.000 1.048 349 K CA 1.070 57.314 56.287 -0.071 0.000 0.930 349 K CB -0.501 31.947 32.500 -0.086 0.000 0.716 349 K HN 0.432 nan 8.250 nan 0.000 0.444 350 L N 0.443 121.530 121.223 -0.227 0.000 2.046 350 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 350 L C 2.039 178.618 176.870 -0.485 0.000 1.077 350 L CA 1.544 56.175 54.840 -0.349 0.000 0.747 350 L CB -0.516 41.213 42.059 -0.550 0.000 0.896 350 L HN 0.003 nan 8.230 nan 0.000 0.432 351 F N -0.126 119.566 119.950 -0.431 0.000 2.234 351 F HA -0.127 4.397 4.527 -0.005 0.000 0.299 351 F C 2.559 177.988 175.800 -0.618 0.000 1.087 351 F CA 1.367 58.853 58.000 -0.857 0.000 1.340 351 F CB -0.491 37.953 39.000 -0.927 0.000 1.031 351 F HN 0.247 nan 8.300 nan 0.000 0.500 352 E N 0.365 120.465 120.200 -0.168 0.000 2.077 352 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 352 E C 2.159 178.709 176.600 -0.083 0.000 0.989 352 E CA 1.273 57.597 56.400 -0.126 0.000 0.800 352 E CB -0.352 29.332 29.700 -0.026 0.000 0.746 352 E HN 0.402 nan 8.360 nan 0.000 0.452 353 F N 1.168 121.023 119.950 -0.158 0.000 2.171 353 F HA -0.129 4.394 4.527 -0.005 0.000 0.300 353 F C 1.858 177.589 175.800 -0.116 0.000 1.090 353 F CA 1.255 59.202 58.000 -0.088 0.000 1.293 353 F CB -0.008 38.977 39.000 -0.025 0.000 1.013 353 F HN 0.011 nan 8.300 nan 0.000 0.486 354 L N -1.611 119.501 121.223 -0.185 0.000 2.095 354 L HA -0.150 4.187 4.340 -0.005 0.000 0.204 354 L C 1.739 178.558 176.870 -0.086 0.000 1.080 354 L CA 0.777 55.472 54.840 -0.243 0.000 0.759 354 L CB -0.522 41.264 42.059 -0.456 0.000 0.914 354 L HN 0.265 nan 8.230 nan 0.000 0.439 355 W N -0.787 120.339 121.300 -0.290 0.000 2.901 355 W HA 0.249 4.907 4.660 -0.004 0.000 0.281 355 W C 1.275 177.549 176.519 -0.408 0.000 1.167 355 W CA -0.810 56.221 57.345 -0.523 0.000 1.506 355 W CB -0.297 28.389 29.460 -1.290 0.000 0.985 355 W HN -0.060 nan 8.180 nan 0.000 0.590 356 R N 2.658 123.078 120.500 -0.133 0.000 2.585 356 R HA -0.025 4.312 4.340 -0.005 0.000 0.275 356 R C -0.318 175.945 176.300 -0.061 0.000 1.018 356 R CA 0.503 56.517 56.100 -0.143 0.000 1.072 356 R CB 0.285 30.486 30.300 -0.165 0.000 0.953 356 R HN -0.277 nan 8.270 nan 0.000 0.419 357 D N 3.014 123.396 120.400 -0.031 0.000 2.428 357 D HA 0.026 4.663 4.640 -0.005 0.000 0.221 357 D C 0.629 176.928 176.300 -0.003 0.000 1.123 357 D CA -0.197 53.804 54.000 0.001 0.000 0.869 357 D CB 1.359 42.178 40.800 0.032 0.000 1.032 357 D HN 0.660 nan 8.370 nan 0.000 0.506 358 T N 0.594 115.144 114.554 -0.007 0.000 3.129 358 T HA -0.010 4.336 4.350 -0.005 0.000 0.251 358 T C 1.014 175.721 174.700 0.012 0.000 1.117 358 T CA 0.325 62.432 62.100 0.011 0.000 1.034 358 T CB 0.241 69.109 68.868 0.000 0.000 0.968 358 T HN 0.219 nan 8.240 nan 0.000 0.526 359 Q N 0.147 119.950 119.800 0.005 0.000 2.317 359 Q HA 0.362 4.698 4.340 -0.005 0.000 0.220 359 Q C 0.490 176.495 176.000 0.008 0.000 0.873 359 Q CA -0.250 55.555 55.803 0.003 0.000 0.936 359 Q CB 0.053 28.788 28.738 -0.006 0.000 1.105 359 Q HN 0.450 nan 8.270 nan 0.000 0.520 360 L N 1.875 123.107 121.223 0.015 0.000 2.525 360 L HA 0.216 4.553 4.340 -0.005 0.000 0.278 360 L C 0.747 177.630 176.870 0.022 0.000 1.218 360 L CA 0.455 55.307 54.840 0.019 0.000 0.878 360 L CB 0.371 42.449 42.059 0.030 0.000 1.127 360 L HN 0.128 nan 8.230 nan 0.000 0.492 361 G N 2.798 111.603 108.800 0.009 0.000 2.570 361 G HA2 0.429 4.386 3.960 -0.005 0.000 0.276 361 G HA3 0.429 4.386 3.960 -0.005 0.000 0.276 361 G C -0.841 174.064 174.900 0.009 0.000 1.346 361 G CA 0.155 45.255 45.100 0.000 0.000 1.034 361 G HN 0.910 nan 8.290 nan 0.000 0.512 362 S N -1.499 114.199 115.700 -0.003 0.000 2.543 362 S HA 0.647 5.114 4.470 -0.005 0.000 0.271 362 S C -0.891 173.683 174.600 -0.043 0.000 1.148 362 S CA -0.812 57.416 58.200 0.046 0.000 0.914 362 S CB 1.456 64.740 63.200 0.140 0.000 1.096 362 S HN 0.638 nan 8.310 nan 0.000 0.471 363 R N 2.423 122.820 120.500 -0.172 0.000 2.532 363 R HA 0.417 4.753 4.340 -0.005 0.000 0.297 363 R C -0.734 175.112 176.300 -0.756 0.000 0.984 363 R CA -0.859 54.959 56.100 -0.470 0.000 0.884 363 R CB 1.913 31.666 30.300 -0.912 0.000 1.182 363 R HN 0.602 nan 8.270 nan 0.000 0.442 364 K N 3.013 122.894 120.400 -0.865 0.000 2.380 364 K HA 0.063 4.380 4.320 -0.005 0.000 0.267 364 K C -1.529 174.752 176.600 -0.533 0.000 0.990 364 K CA -1.212 54.476 56.287 -0.998 0.000 0.946 364 K CB 0.583 32.733 32.500 -0.582 0.000 0.937 364 K HN 0.303 nan 8.250 nan 0.000 0.491 365 P HA -0.017 nan 4.420 nan 0.000 0.249 365 P C -0.419 176.114 177.300 -1.278 0.000 1.229 365 P CA 0.625 63.170 63.100 -0.925 0.000 0.788 365 P CB 0.281 31.200 31.700 -1.302 0.000 1.072 366 D N 1.258 121.190 120.400 -0.780 0.000 2.221 366 D HA -0.171 4.465 4.640 -0.005 0.000 0.204 366 D C 1.376 177.504 176.300 -0.286 0.000 0.982 366 D CA 1.452 55.133 54.000 -0.532 0.000 0.857 366 D CB -0.535 40.164 40.800 -0.169 0.000 0.934 366 D HN 0.372 nan 8.370 nan 0.000 0.475 367 D N -0.276 119.993 120.400 -0.217 0.000 2.339 367 D HA -0.042 4.595 4.640 -0.005 0.000 0.217 367 D C 0.436 176.731 176.300 -0.007 0.000 1.050 367 D CA -0.193 53.785 54.000 -0.037 0.000 0.856 367 D CB -0.355 40.456 40.800 0.018 0.000 0.922 367 D HN 0.168 nan 8.370 nan 0.000 0.518 368 L N 1.067 122.201 121.223 -0.149 0.000 2.397 368 L HA 0.281 4.617 4.340 -0.005 0.000 0.271 368 L C -2.000 175.049 176.870 0.299 0.000 1.148 368 L CA -1.738 53.090 54.840 -0.019 0.000 0.825 368 L CB 0.598 42.476 42.059 -0.302 0.000 1.117 368 L HN -0.221 nan 8.230 nan 0.000 0.456 369 P HA -0.032 nan 4.420 nan 0.000 0.266 369 P C 0.578 178.053 177.300 0.293 0.000 1.193 369 P CA 0.072 63.308 63.100 0.227 0.000 0.770 369 P CB 0.470 32.259 31.700 0.148 0.000 0.836 370 L N -0.151 121.125 121.223 0.088 0.000 2.376 370 L HA -0.004 4.332 4.340 -0.005 0.000 0.219 370 L C 0.702 177.515 176.870 -0.094 0.000 1.133 370 L CA 1.217 56.032 54.840 -0.041 0.000 0.816 370 L CB -0.245 41.748 42.059 -0.109 0.000 0.933 370 L HN 0.329 nan 8.230 nan 0.000 0.449 371 S N -0.736 114.800 115.700 -0.273 0.000 2.542 371 S HA 0.607 5.074 4.470 -0.005 0.000 0.293 371 S C -0.627 173.650 174.600 -0.538 0.000 1.089 371 S CA -0.647 57.267 58.200 -0.477 0.000 0.961 371 S CB 2.907 65.637 63.200 -0.784 0.000 1.062 371 S HN 0.131 nan 8.310 nan 0.000 0.483 372 R N 1.360 121.598 120.500 -0.436 0.000 2.574 372 R HA 0.435 4.772 4.340 -0.005 0.000 0.288 372 R C -2.113 174.183 176.300 -0.007 0.000 1.004 372 R CA -0.613 55.305 56.100 -0.303 0.000 0.895 372 R CB 1.236 31.075 30.300 -0.769 0.000 1.191 372 R HN 0.703 nan 8.270 nan 0.000 0.444 373 Y N 1.905 122.241 120.300 0.060 0.000 2.360 373 Y HA 0.454 5.000 4.550 -0.006 0.000 0.337 373 Y C -1.148 174.762 175.900 0.017 0.000 1.039 373 Y CA -0.404 57.744 58.100 0.079 0.000 1.109 373 Y CB 1.992 40.535 38.460 0.138 0.000 1.201 373 Y HN 0.475 nan 8.280 nan 0.000 0.458 374 S N 4.749 120.008 115.700 -0.736 0.000 2.566 374 S HA 0.545 5.012 4.470 -0.005 0.000 0.324 374 S C 0.374 174.343 174.600 -1.051 0.000 1.081 374 S CA -0.444 57.351 58.200 -0.676 0.000 1.105 374 S CB 0.974 63.964 63.200 -0.350 0.000 0.981 374 S HN 1.075 nan 8.310 nan 0.000 0.464 375 G N 1.924 110.205 108.800 -0.864 0.000 2.514 375 G HA2 0.330 4.287 3.960 -0.005 0.000 0.245 375 G HA3 0.330 4.287 3.960 -0.005 0.000 0.245 375 G C -0.047 174.654 174.900 -0.331 0.000 1.488 375 G CA -0.597 44.194 45.100 -0.515 0.000 1.063 375 G HN 0.613 nan 8.290 nan 0.000 0.557 376 S N 1.731 117.282 115.700 -0.249 0.000 2.552 376 S HA 0.197 4.664 4.470 -0.005 0.000 0.289 376 S C -1.537 172.668 174.600 -0.660 0.000 1.304 376 S CA -0.259 57.733 58.200 -0.346 0.000 1.063 376 S CB 1.302 64.368 63.200 -0.224 0.000 0.848 376 S HN 0.453 nan 8.310 nan 0.000 0.499 377 P HA 0.219 nan 4.420 nan 0.000 0.254 377 P C 0.000 176.953 177.300 -0.579 0.000 1.494 377 P CA 0.117 62.855 63.100 -0.602 0.000 0.961 377 P CB -0.070 31.289 31.700 -0.568 0.000 1.493 378 F N 0.475 120.120 119.950 -0.510 0.000 2.204 378 F HA 0.390 4.915 4.527 -0.004 0.000 0.276 378 F C 1.666 177.063 175.800 -0.672 0.000 1.085 378 F CA 0.755 58.166 58.000 -0.983 0.000 1.160 378 F CB -1.017 36.960 39.000 -1.704 0.000 1.091 378 F HN 0.002 nan 8.300 nan 0.000 0.522 379 G N 0.492 109.109 108.800 -0.304 0.000 2.401 379 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.283 379 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.283 379 G C -1.036 174.026 174.900 0.270 0.000 1.117 379 G CA -0.601 44.518 45.100 0.032 0.000 1.051 379 G HN 0.158 nan 8.290 nan 0.000 0.510 380 W N 0.268 121.545 121.300 -0.038 0.000 2.736 380 W HA 0.817 5.475 4.660 -0.004 0.000 0.335 380 W C 0.011 176.517 176.519 -0.022 0.000 1.059 380 W CA -1.778 55.532 57.345 -0.058 0.000 1.226 380 W CB 1.484 30.862 29.460 -0.137 0.000 1.416 380 W HN 0.106 nan 8.180 nan 0.000 0.505 381 M N 4.016 123.732 119.600 0.193 0.000 2.321 381 M HA 0.372 4.849 4.480 -0.005 0.000 0.315 381 M C -1.085 175.191 176.300 -0.041 0.000 1.052 381 M CA -1.012 54.361 55.300 0.121 0.000 0.936 381 M CB 2.139 34.814 32.600 0.126 0.000 1.639 381 M HN 0.359 nan 8.290 nan 0.000 0.433 382 I N 3.036 123.552 120.570 -0.091 0.000 2.406 382 I HA 0.718 4.885 4.170 -0.005 0.000 0.290 382 I C -0.932 175.051 176.117 -0.222 0.000 0.999 382 I CA -0.135 61.073 61.300 -0.153 0.000 1.124 382 I CB 1.451 39.386 38.000 -0.109 0.000 1.289 382 I HN 0.763 nan 8.210 nan 0.000 0.441 383 A N 7.841 130.452 122.820 -0.348 0.000 2.356 383 A HA 0.896 5.212 4.320 -0.005 0.000 0.310 383 A C -0.578 176.682 177.584 -0.539 0.000 1.075 383 A CA -0.695 51.036 52.037 -0.509 0.000 0.746 383 A CB 1.053 19.560 19.000 -0.822 0.000 1.221 383 A HN 0.712 nan 8.150 nan 0.000 0.443 384 R N 0.494 120.778 120.500 -0.359 0.000 2.919 384 R HA 0.656 4.993 4.340 -0.005 0.000 0.260 384 R C 0.481 176.697 176.300 -0.139 0.000 1.067 384 R CA -0.115 55.807 56.100 -0.296 0.000 1.003 384 R CB 1.619 31.606 30.300 -0.522 0.000 1.192 384 R HN 0.737 nan 8.270 nan 0.000 0.488 385 T N -2.917 111.600 114.554 -0.062 0.000 3.054 385 T HA 0.365 4.712 4.350 -0.005 0.000 0.255 385 T C 0.706 175.374 174.700 -0.054 0.000 1.035 385 T CA 0.157 62.266 62.100 0.015 0.000 0.941 385 T CB 0.692 69.618 68.868 0.098 0.000 1.026 385 T HN 0.741 nan 8.240 nan 0.000 0.533 386 G N -0.218 108.465 108.800 -0.195 0.000 2.348 386 G HA2 0.412 4.369 3.960 -0.005 0.000 0.296 386 G HA3 0.412 4.369 3.960 -0.005 0.000 0.296 386 G C -1.697 172.952 174.900 -0.419 0.000 1.258 386 G CA -0.844 44.148 45.100 -0.180 0.000 0.868 386 G HN 0.172 nan 8.290 nan 0.000 0.488 387 W N 0.273 121.577 121.300 0.006 0.000 2.518 387 W HA 0.530 5.187 4.660 -0.006 0.000 0.352 387 W C 0.960 177.481 176.519 0.003 0.000 0.952 387 W CA 0.264 57.594 57.345 -0.026 0.000 1.624 387 W CB 1.534 30.954 29.460 -0.067 0.000 1.135 387 W HN 0.826 nan 8.180 nan 0.000 0.540 388 G N 0.468 109.380 108.800 0.186 0.000 3.119 388 G HA2 0.311 4.268 3.960 -0.005 0.000 0.206 388 G HA3 0.311 4.268 3.960 -0.005 0.000 0.206 388 G C -1.658 173.312 174.900 0.117 0.000 1.313 388 G CA -0.664 44.523 45.100 0.146 0.000 1.010 388 G HN -0.331 nan 8.290 nan 0.000 0.578 389 P HA -0.015 nan 4.420 nan 0.000 0.222 389 P C 0.782 178.122 177.300 0.067 0.000 1.147 389 P CA 0.999 64.147 63.100 0.080 0.000 0.790 389 P CB 0.378 32.112 31.700 0.057 0.000 0.780 390 E N 0.110 120.368 120.200 0.097 0.000 2.479 390 E HA 0.057 4.404 4.350 -0.005 0.000 0.193 390 E C 0.467 177.224 176.600 0.262 0.000 1.049 390 E CA 0.125 56.615 56.400 0.150 0.000 0.870 390 E CB 0.062 29.855 29.700 0.156 0.000 0.944 390 E HN 0.321 nan 8.360 nan 0.000 0.492 391 S N 0.574 116.391 115.700 0.194 0.000 2.548 391 S HA 0.282 4.748 4.470 -0.005 0.000 0.277 391 S C 0.483 175.280 174.600 0.327 0.000 1.315 391 S CA -0.731 57.576 58.200 0.178 0.000 1.050 391 S CB 1.772 64.985 63.200 0.022 0.000 0.918 391 S HN -0.136 nan 8.310 nan 0.000 0.497 392 V N 3.775 123.876 119.914 0.311 0.000 2.649 392 V HA 0.365 4.482 4.120 -0.005 0.000 0.292 392 V C 0.161 176.365 176.094 0.184 0.000 1.055 392 V CA -0.486 62.018 62.300 0.340 0.000 1.023 392 V CB 0.509 32.484 31.823 0.253 0.000 0.992 392 V HN 0.850 nan 8.190 nan 0.000 0.480 393 I N 3.745 124.442 120.570 0.212 0.000 2.439 393 I HA 0.665 4.832 4.170 -0.005 0.000 0.283 393 I C -0.037 176.106 176.117 0.043 0.000 1.023 393 I CA -0.421 60.908 61.300 0.048 0.000 1.100 393 I CB 1.646 39.667 38.000 0.035 0.000 1.238 393 I HN 0.661 nan 8.210 nan 0.000 0.445 394 A N 5.551 128.283 122.820 -0.147 0.000 2.331 394 A HA 0.678 4.995 4.320 -0.005 0.000 0.320 394 A C -0.720 176.772 177.584 -0.155 0.000 1.138 394 A CA -0.498 51.468 52.037 -0.118 0.000 0.790 394 A CB 1.473 20.318 19.000 -0.258 0.000 1.206 394 A HN 0.747 nan 8.150 nan 0.000 0.470 395 E N 2.438 122.609 120.200 -0.048 0.000 2.183 395 E HA 0.708 5.055 4.350 -0.005 0.000 0.271 395 E C -1.373 175.153 176.600 -0.123 0.000 0.919 395 E CA -0.508 55.827 56.400 -0.108 0.000 0.781 395 E CB 1.168 30.798 29.700 -0.117 0.000 1.140 395 E HN 0.670 nan 8.360 nan 0.000 0.402 396 M N 3.519 122.954 119.600 -0.275 0.000 2.267 396 M HA 0.406 4.882 4.480 -0.005 0.000 0.289 396 M C -1.103 174.892 176.300 -0.509 0.000 1.043 396 M CA -0.540 54.372 55.300 -0.648 0.000 0.928 396 M CB 2.299 34.334 32.600 -0.943 0.000 1.613 396 M HN 0.198 nan 8.290 nan 0.000 0.450 397 K N 1.842 122.003 120.400 -0.398 0.000 2.371 397 K HA 0.633 4.950 4.320 -0.005 0.000 0.251 397 K C -0.252 176.514 176.600 0.277 0.000 0.934 397 K CA -0.716 55.561 56.287 -0.015 0.000 0.798 397 K CB 3.095 35.442 32.500 -0.255 0.000 1.204 397 K HN 0.398 nan 8.250 nan 0.000 0.427 398 V N 0.962 121.139 119.914 0.439 0.000 2.502 398 V HA -0.007 4.110 4.120 -0.005 0.000 0.234 398 V C -0.309 175.998 176.094 0.355 0.000 1.072 398 V CA 0.230 62.760 62.300 0.383 0.000 1.094 398 V CB -0.563 31.448 31.823 0.314 0.000 0.761 398 V HN 0.936 nan 8.190 nan 0.000 0.489 399 N N 0.450 119.404 118.700 0.424 0.000 2.498 399 N HA -0.126 4.611 4.740 -0.005 0.000 0.275 399 N C 0.301 175.911 175.510 0.166 0.000 1.306 399 N CA 0.564 53.836 53.050 0.369 0.000 0.648 399 N CB -0.986 37.708 38.487 0.345 0.000 0.918 399 N HN 0.598 nan 8.380 nan 0.000 0.520 400 E N -0.196 120.058 120.200 0.090 0.000 2.170 400 E HA -0.027 4.320 4.350 -0.005 0.000 0.191 400 E C -0.250 176.220 176.600 -0.217 0.000 0.981 400 E CA 1.053 57.430 56.400 -0.039 0.000 0.830 400 E CB 0.268 29.969 29.700 0.001 0.000 0.775 400 E HN 0.556 nan 8.360 nan 0.000 0.470 401 Y N -1.008 119.305 120.300 0.023 0.000 2.581 401 Y HA 0.286 4.833 4.550 -0.005 0.000 0.345 401 Y C -0.288 175.617 175.900 0.008 0.000 1.036 401 Y CA -0.868 57.216 58.100 -0.026 0.000 1.042 401 Y CB 2.239 40.612 38.460 -0.144 0.000 1.289 401 Y HN -0.299 nan 8.280 nan 0.000 0.471 402 S N 0.932 116.731 115.700 0.165 0.000 2.475 402 S HA 0.456 4.922 4.470 -0.005 0.000 0.298 402 S C -0.368 174.235 174.600 0.005 0.000 1.119 402 S CA -0.434 57.889 58.200 0.206 0.000 1.085 402 S CB 0.258 63.613 63.200 0.260 0.000 1.028 402 S HN 0.550 nan 8.310 nan 0.000 0.489 403 F N 4.010 124.013 119.950 0.089 0.000 2.695 403 F HA 0.348 4.872 4.527 -0.006 0.000 0.303 403 F C 0.850 176.676 175.800 0.043 0.000 1.091 403 F CA -0.195 57.758 58.000 -0.079 0.000 1.300 403 F CB -0.381 38.417 39.000 -0.337 0.000 1.071 403 F HN 0.471 nan 8.300 nan 0.000 0.578 404 L N -0.533 120.873 121.223 0.304 0.000 7.540 404 L HA -0.427 3.909 4.340 -0.005 0.000 0.063 404 L C 1.387 178.371 176.870 0.190 0.000 1.331 404 L CA 1.339 56.328 54.840 0.249 0.000 1.527 404 L CB -1.621 40.563 42.059 0.209 0.000 2.835 404 L HN 0.437 nan 8.230 nan 0.000 1.154 405 N N -2.659 116.074 118.700 0.056 0.000 1.518 405 N HA -0.342 4.395 4.740 -0.005 0.000 0.146 405 N C 1.053 176.584 175.510 0.035 0.000 0.621 405 N CA 1.660 54.692 53.050 -0.029 0.000 1.108 405 N CB -0.793 37.661 38.487 -0.055 0.000 1.310 405 N HN 0.771 nan 8.380 nan 0.000 0.457 406 H N 0.978 120.181 119.070 0.221 0.000 2.548 406 H HA 0.085 4.638 4.556 -0.006 0.000 0.268 406 H C 0.796 176.221 175.328 0.163 0.000 0.975 406 H CA 0.585 56.747 56.048 0.190 0.000 1.195 406 H CB -0.094 29.711 29.762 0.073 0.000 1.397 406 H HN 0.412 nan 8.280 nan 0.000 0.572 407 Q N 0.647 120.627 119.800 0.301 0.000 2.354 407 Q HA 0.112 4.448 4.340 -0.005 0.000 0.244 407 Q C -0.481 175.732 176.000 0.356 0.000 0.969 407 Q CA -0.075 55.883 55.803 0.257 0.000 0.885 407 Q CB 0.830 29.771 28.738 0.339 0.000 1.241 407 Q HN 0.490 nan 8.270 nan 0.000 0.461 408 H N 1.071 120.170 119.070 0.048 0.000 2.567 408 H HA 0.193 4.746 4.556 -0.006 0.000 0.345 408 H C -0.538 174.766 175.328 -0.040 0.000 1.169 408 H CA -1.193 54.844 56.048 -0.018 0.000 1.227 408 H CB 1.263 30.942 29.762 -0.138 0.000 1.607 408 H HN 0.481 nan 8.280 nan 0.000 0.534 409 Q N 2.563 122.394 119.800 0.052 0.000 3.027 409 Q HA 0.043 4.379 4.340 -0.005 0.000 0.260 409 Q C -0.416 175.450 176.000 -0.223 0.000 1.379 409 Q CA -0.055 55.718 55.803 -0.049 0.000 1.038 409 Q CB -0.454 28.241 28.738 -0.073 0.000 1.578 409 Q HN 0.602 nan 8.270 nan 0.000 0.571 410 D N -1.514 118.717 120.400 -0.282 0.000 2.696 410 D HA 0.202 4.838 4.640 -0.005 0.000 0.269 410 D C 0.129 176.325 176.300 -0.174 0.000 1.319 410 D CA -0.647 53.068 54.000 -0.474 0.000 0.826 410 D CB 0.030 40.266 40.800 -0.941 0.000 1.086 410 D HN 0.172 nan 8.370 nan 0.000 0.481 411 A N 0.277 123.061 122.820 -0.059 0.000 2.565 411 A HA 0.461 4.778 4.320 -0.005 0.000 0.237 411 A C 1.792 179.453 177.584 0.128 0.000 1.053 411 A CA 0.721 52.800 52.037 0.069 0.000 0.755 411 A CB -0.421 18.616 19.000 0.061 0.000 0.980 411 A HN 1.015 nan 8.150 nan 0.000 0.506 412 G N 0.718 109.668 108.800 0.250 0.000 2.205 412 G HA2 0.122 4.079 3.960 -0.005 0.000 0.261 412 G HA3 0.122 4.079 3.960 -0.005 0.000 0.261 412 G C 0.651 175.826 174.900 0.459 0.000 0.980 412 G CA 0.562 45.900 45.100 0.397 0.000 0.632 412 G HN 2.262 nan 8.290 nan 0.000 0.533 413 A N 0.134 123.082 122.820 0.213 0.000 2.462 413 A HA 0.678 4.995 4.320 -0.005 0.000 0.243 413 A C 0.124 177.835 177.584 0.212 0.000 1.076 413 A CA 0.699 52.795 52.037 0.099 0.000 0.773 413 A CB 0.010 18.975 19.000 -0.058 0.000 1.010 413 A HN 1.667 nan 8.150 nan 0.000 0.493 414 F N -0.391 119.673 119.950 0.190 0.000 2.579 414 F HA 0.787 5.310 4.527 -0.006 0.000 0.324 414 F C -0.414 175.448 175.800 0.103 0.000 1.058 414 F CA -0.980 57.106 58.000 0.144 0.000 0.944 414 F CB 1.727 40.916 39.000 0.315 0.000 1.245 414 F HN 0.623 nan 8.300 nan 0.000 0.477 415 Q N 2.609 122.584 119.800 0.291 0.000 2.284 415 Q HA 0.647 4.984 4.340 -0.005 0.000 0.269 415 Q C -2.140 174.017 176.000 0.263 0.000 1.026 415 Q CA -0.616 55.309 55.803 0.202 0.000 0.831 415 Q CB 2.615 31.406 28.738 0.089 0.000 1.322 415 Q HN 0.910 nan 8.270 nan 0.000 0.419 416 I N 3.440 124.185 120.570 0.292 0.000 2.533 416 I HA 0.397 4.563 4.170 -0.005 0.000 0.290 416 I C -1.398 174.894 176.117 0.292 0.000 1.056 416 I CA -1.006 60.468 61.300 0.290 0.000 1.057 416 I CB 1.918 40.108 38.000 0.318 0.000 1.240 416 I HN 0.640 nan 8.210 nan 0.000 0.423 417 Y N 7.195 127.593 120.300 0.164 0.000 2.376 417 Y HA 0.596 5.142 4.550 -0.005 0.000 0.340 417 Y C -1.773 174.267 175.900 0.234 0.000 0.965 417 Y CA -0.838 57.356 58.100 0.157 0.000 1.078 417 Y CB 1.572 40.094 38.460 0.103 0.000 1.193 417 Y HN 0.525 nan 8.280 nan 0.000 0.452 418 Y N 6.110 126.169 120.300 -0.402 0.000 2.287 418 Y HA 0.271 4.818 4.550 -0.006 0.000 0.321 418 Y C -0.612 175.046 175.900 -0.405 0.000 1.173 418 Y CA -1.689 56.274 58.100 -0.228 0.000 1.124 418 Y CB 0.939 39.385 38.460 -0.022 0.000 1.201 418 Y HN 0.769 nan 8.280 nan 0.000 0.421 419 K N 4.200 124.101 120.400 -0.832 0.000 3.177 419 K HA -0.125 4.192 4.320 -0.005 0.000 0.266 419 K C 0.173 176.450 176.600 -0.539 0.000 0.937 419 K CA 1.311 57.229 56.287 -0.616 0.000 0.702 419 K CB -1.528 30.563 32.500 -0.681 0.000 1.365 419 K HN 1.402 nan 8.250 nan 0.000 0.466 420 G N -0.780 107.453 108.800 -0.945 0.000 2.428 420 G HA2 0.010 3.967 3.960 -0.005 0.000 0.681 420 G HA3 0.010 3.967 3.960 -0.005 0.000 0.681 420 G C -3.286 171.190 174.900 -0.707 0.000 1.340 420 G CA -1.232 43.516 45.100 -0.586 0.000 0.915 420 G HN -0.089 nan 8.290 nan 0.000 0.645 421 P HA 0.451 nan 4.420 nan 0.000 0.276 421 P C 0.741 178.061 177.300 0.033 0.000 1.253 421 P CA -0.287 62.857 63.100 0.073 0.000 0.766 421 P CB 0.846 32.639 31.700 0.155 0.000 0.845 422 L N 2.502 123.772 121.223 0.078 0.000 2.630 422 L HA 0.349 4.685 4.340 -0.005 0.000 0.180 422 L C 1.116 178.081 176.870 0.159 0.000 1.221 422 L CA 0.190 55.093 54.840 0.106 0.000 0.853 422 L CB -0.735 41.397 42.059 0.122 0.000 1.172 422 L HN 0.211 nan 8.230 nan 0.000 0.508 423 A N 1.821 124.768 122.820 0.211 0.000 2.310 423 A HA 0.522 4.838 4.320 -0.005 0.000 0.300 423 A C -0.220 177.464 177.584 0.168 0.000 1.269 423 A CA -0.353 51.820 52.037 0.228 0.000 0.909 423 A CB -0.556 18.670 19.000 0.378 0.000 1.144 423 A HN 0.364 nan 8.150 nan 0.000 0.540 424 I N -0.721 119.933 120.570 0.140 0.000 2.793 424 I HA 0.572 4.738 4.170 -0.005 0.000 0.313 424 I C -0.563 175.580 176.117 0.044 0.000 0.998 424 I CA -0.896 60.472 61.300 0.113 0.000 1.140 424 I CB 1.783 39.854 38.000 0.117 0.000 1.327 424 I HN 0.372 nan 8.210 nan 0.000 0.491 425 D N 3.777 124.208 120.400 0.053 0.000 2.467 425 D HA 0.510 5.147 4.640 -0.005 0.000 0.220 425 D C -0.169 176.163 176.300 0.054 0.000 1.103 425 D CA -0.057 53.941 54.000 -0.003 0.000 0.886 425 D CB 1.354 42.211 40.800 0.096 0.000 1.025 425 D HN 0.788 nan 8.370 nan 0.000 0.514 426 A N 2.052 124.806 122.820 -0.110 0.000 2.272 426 A HA 0.801 5.118 4.320 -0.005 0.000 0.275 426 A C 0.887 178.770 177.584 0.499 0.000 1.096 426 A CA 0.398 52.540 52.037 0.176 0.000 0.822 426 A CB 0.242 19.333 19.000 0.150 0.000 1.088 426 A HN 0.904 nan 8.150 nan 0.000 0.495 427 G N -1.358 107.860 108.800 0.696 0.000 2.757 427 G HA2 0.315 4.272 3.960 -0.005 0.000 0.638 427 G HA3 0.315 4.272 3.960 -0.005 0.000 0.638 427 G C -0.139 174.903 174.900 0.237 0.000 1.344 427 G CA 0.139 45.565 45.100 0.544 0.000 0.855 427 G HN 2.057 nan 8.290 nan 0.000 0.537 428 S N -1.916 113.541 115.700 -0.406 0.000 2.541 428 S HA 0.582 5.048 4.470 -0.005 0.000 0.271 428 S C 0.570 174.510 174.600 -1.099 0.000 1.133 428 S CA 0.460 58.288 58.200 -0.621 0.000 0.876 428 S CB 1.482 64.639 63.200 -0.072 0.000 1.105 428 S HN 1.568 nan 8.310 nan 0.000 0.470 429 Y N 3.765 123.553 120.300 -0.854 0.000 2.145 429 Y HA 0.053 4.600 4.550 -0.005 0.000 0.286 429 Y C 1.358 177.189 175.900 -0.115 0.000 1.145 429 Y CA 2.267 60.215 58.100 -0.253 0.000 1.148 429 Y CB -0.484 38.035 38.460 0.100 0.000 0.981 429 Y HN 0.764 nan 8.280 nan 0.000 0.507 430 T N -1.885 112.555 114.554 -0.191 0.000 2.926 430 T HA 0.767 5.114 4.350 -0.005 0.000 0.289 430 T C 0.132 174.733 174.700 -0.165 0.000 1.054 430 T CA -0.243 61.725 62.100 -0.219 0.000 1.015 430 T CB 1.914 70.686 68.868 -0.160 0.000 1.167 430 T HN 0.654 nan 8.240 nan 0.000 0.526 431 G N 0.246 108.965 108.800 -0.134 0.000 2.368 431 G HA2 0.300 4.256 3.960 -0.005 0.000 0.269 431 G HA3 0.300 4.256 3.960 -0.005 0.000 0.269 431 G C 0.668 175.518 174.900 -0.084 0.000 1.291 431 G CA 0.337 45.373 45.100 -0.107 0.000 0.903 431 G HN 1.444 nan 8.290 nan 0.000 0.483 432 S N -0.550 115.110 115.700 -0.068 0.000 2.442 432 S HA -0.034 4.433 4.470 -0.005 0.000 0.236 432 S C 2.288 176.867 174.600 -0.034 0.000 1.007 432 S CA 2.356 60.532 58.200 -0.039 0.000 0.965 432 S CB -0.126 63.061 63.200 -0.022 0.000 0.773 432 S HN 1.250 nan 8.310 nan 0.000 0.504 433 S N 0.883 116.548 115.700 -0.059 0.000 2.406 433 S HA 0.407 4.874 4.470 -0.005 0.000 0.228 433 S C 1.072 175.665 174.600 -0.011 0.000 1.020 433 S CA 1.096 59.286 58.200 -0.017 0.000 0.965 433 S CB -0.681 62.515 63.200 -0.005 0.000 0.798 433 S HN 1.171 nan 8.310 nan 0.000 0.488 434 G N -1.184 107.589 108.800 -0.044 0.000 2.260 434 G HA2 0.338 4.295 3.960 -0.005 0.000 0.250 434 G HA3 0.338 4.295 3.960 -0.005 0.000 0.250 434 G C 0.027 174.876 174.900 -0.085 0.000 1.340 434 G CA -0.208 44.869 45.100 -0.039 0.000 1.056 434 G HN 0.701 nan 8.290 nan 0.000 0.471 435 G N -1.852 106.905 108.800 -0.072 0.000 3.019 435 G HA2 0.480 4.437 3.960 -0.005 0.000 0.152 435 G HA3 0.480 4.437 3.960 -0.005 0.000 0.152 435 G C 0.905 175.742 174.900 -0.106 0.000 1.320 435 G CA 0.825 45.831 45.100 -0.156 0.000 1.013 435 G HN 0.993 nan 8.290 nan 0.000 0.593 436 Y N 0.969 121.176 120.300 -0.156 0.000 2.139 436 Y HA -0.190 4.356 4.550 -0.006 0.000 0.282 436 Y C 2.350 178.368 175.900 0.198 0.000 1.179 436 Y CA 2.473 60.625 58.100 0.086 0.000 1.161 436 Y CB 0.119 38.662 38.460 0.139 0.000 0.970 436 Y HN 0.260 nan 8.280 nan 0.000 0.511 437 N N 0.186 119.028 118.700 0.235 0.000 2.398 437 N HA -0.003 4.734 4.740 -0.005 0.000 0.188 437 N C 0.252 175.823 175.510 0.103 0.000 1.122 437 N CA 0.757 53.934 53.050 0.213 0.000 0.866 437 N CB -0.417 38.157 38.487 0.145 0.000 0.970 437 N HN 0.306 nan 8.380 nan 0.000 0.462 438 S N 0.517 116.253 115.700 0.061 0.000 2.566 438 S HA 0.141 4.607 4.470 -0.005 0.000 0.280 438 S C -1.590 173.025 174.600 0.024 0.000 1.343 438 S CA -0.854 57.371 58.200 0.043 0.000 1.036 438 S CB 1.184 64.406 63.200 0.037 0.000 0.866 438 S HN -0.075 nan 8.310 nan 0.000 0.526 439 P HA -0.159 nan 4.420 nan 0.000 0.219 439 P C 1.381 178.628 177.300 -0.089 0.000 1.146 439 P CA 1.285 64.382 63.100 -0.005 0.000 0.808 439 P CB -0.186 31.601 31.700 0.145 0.000 0.779 440 H N -0.387 118.650 119.070 -0.056 0.000 2.326 440 H HA -0.082 4.470 4.556 -0.005 0.000 0.301 440 H C 1.699 177.000 175.328 -0.045 0.000 1.081 440 H CA 1.366 57.372 56.048 -0.070 0.000 1.334 440 H CB -0.268 29.426 29.762 -0.114 0.000 1.385 440 H HN 0.029 nan 8.280 nan 0.000 0.504 441 N N 0.959 119.669 118.700 0.017 0.000 2.058 441 N HA -0.127 4.609 4.740 -0.005 0.000 0.191 441 N C 1.950 177.391 175.510 -0.115 0.000 1.037 441 N CA 1.124 54.197 53.050 0.039 0.000 0.848 441 N CB -0.119 38.419 38.487 0.085 0.000 1.021 441 N HN 0.444 nan 8.380 nan 0.000 0.422 442 K N 0.476 120.750 120.400 -0.209 0.000 2.148 442 K HA 0.028 4.345 4.320 -0.005 0.000 0.204 442 K C 1.020 177.449 176.600 -0.284 0.000 1.050 442 K CA 0.808 56.972 56.287 -0.206 0.000 0.942 442 K CB 0.093 32.444 32.500 -0.248 0.000 0.724 442 K HN 0.217 nan 8.250 nan 0.000 0.446 443 N N -1.252 117.182 118.700 -0.442 0.000 2.250 443 N HA 0.047 4.783 4.740 -0.005 0.000 0.190 443 N C 0.648 175.895 175.510 -0.438 0.000 1.116 443 N CA 0.436 53.100 53.050 -0.644 0.000 0.881 443 N CB 0.629 38.281 38.487 -1.390 0.000 1.006 443 N HN 0.083 nan 8.380 nan 0.000 0.491 444 F N -0.832 118.809 119.950 -0.515 0.000 1.868 444 F HA 0.212 4.736 4.527 -0.005 0.000 0.245 444 F C 1.566 177.148 175.800 -0.364 0.000 1.114 444 F CA -0.434 57.326 58.000 -0.399 0.000 1.261 444 F CB -0.469 38.291 39.000 -0.400 0.000 1.620 444 F HN -0.239 nan 8.300 nan 0.000 0.567 445 F N 2.518 122.147 119.950 -0.534 0.000 2.091 445 F HA -0.140 4.384 4.527 -0.005 0.000 0.299 445 F C 1.862 177.302 175.800 -0.599 0.000 1.103 445 F CA 2.123 59.845 58.000 -0.462 0.000 1.228 445 F CB -0.527 38.327 39.000 -0.244 0.000 0.984 445 F HN -0.053 nan 8.300 nan 0.000 0.477 446 K N -0.147 119.890 120.400 -0.604 0.000 2.444 446 K HA 0.051 4.368 4.320 -0.005 0.000 0.193 446 K C 0.216 176.640 176.600 -0.293 0.000 1.024 446 K CA -0.063 55.787 56.287 -0.727 0.000 1.077 446 K CB 0.294 32.696 32.500 -0.163 0.000 0.833 446 K HN 0.054 nan 8.250 nan 0.000 0.517 447 R N -0.299 120.007 120.500 -0.324 0.000 2.758 447 R HA 0.188 4.525 4.340 -0.005 0.000 0.265 447 R C 1.105 177.306 176.300 -0.164 0.000 1.016 447 R CA -0.379 55.551 56.100 -0.282 0.000 1.040 447 R CB 0.579 30.647 30.300 -0.387 0.000 1.152 447 R HN -0.143 nan 8.270 nan 0.000 0.503 448 T N 1.228 115.697 114.554 -0.141 0.000 2.699 448 T HA -0.147 4.199 4.350 -0.005 0.000 0.268 448 T C 1.774 176.466 174.700 -0.013 0.000 1.036 448 T CA 1.328 63.407 62.100 -0.036 0.000 1.147 448 T CB -0.150 68.690 68.868 -0.046 0.000 0.862 448 T HN 0.515 nan 8.240 nan 0.000 0.446 449 I N 0.838 121.331 120.570 -0.128 0.000 2.700 449 I HA -0.122 4.045 4.170 -0.005 0.000 0.261 449 I C 2.206 178.169 176.117 -0.258 0.000 1.219 449 I CA 0.643 61.886 61.300 -0.096 0.000 1.463 449 I CB -0.178 37.792 38.000 -0.050 0.000 1.092 449 I HN 0.201 nan 8.210 nan 0.000 0.452 450 A N -0.957 121.416 122.820 -0.745 0.000 2.238 450 A HA 0.059 4.376 4.320 -0.005 0.000 0.208 450 A C 0.296 177.181 177.584 -1.166 0.000 1.177 450 A CA 0.408 51.696 52.037 -1.248 0.000 0.804 450 A CB -0.541 17.577 19.000 -1.471 0.000 0.823 450 A HN 0.535 nan 8.150 nan 0.000 0.482 451 H N -1.179 117.623 119.070 -0.446 0.000 2.771 451 H HA 0.374 4.927 4.556 -0.005 0.000 0.367 451 H C -0.543 174.693 175.328 -0.154 0.000 1.172 451 H CA -1.154 54.708 56.048 -0.310 0.000 1.186 451 H CB 0.608 30.241 29.762 -0.215 0.000 1.790 451 H HN 0.064 nan 8.280 nan 0.000 0.556 452 N N 0.988 119.593 118.700 -0.159 0.000 2.971 452 N HA 0.071 4.808 4.740 -0.005 0.000 0.294 452 N C -0.522 174.710 175.510 -0.462 0.000 1.210 452 N CA 0.137 52.884 53.050 -0.505 0.000 1.157 452 N CB 0.579 38.326 38.487 -1.232 0.000 1.450 452 N HN 0.404 nan 8.380 nan 0.000 0.527 453 S N 0.248 115.813 115.700 -0.224 0.000 3.516 453 S HA 0.672 5.138 4.470 -0.005 0.000 0.288 453 S C -1.085 173.472 174.600 -0.073 0.000 1.051 453 S CA -0.536 57.614 58.200 -0.083 0.000 1.109 453 S CB 0.496 63.716 63.200 0.033 0.000 1.338 453 S HN 0.214 nan 8.310 nan 0.000 0.743 454 L N 1.764 123.046 121.223 0.098 0.000 2.365 454 L HA 0.641 4.977 4.340 -0.005 0.000 0.273 454 L C -1.322 175.703 176.870 0.258 0.000 1.000 454 L CA -0.529 54.396 54.840 0.141 0.000 0.819 454 L CB 1.740 43.873 42.059 0.124 0.000 1.284 454 L HN 0.478 nan 8.230 nan 0.000 0.418 455 L N 3.812 125.215 121.223 0.300 0.000 2.346 455 L HA 0.632 4.968 4.340 -0.005 0.000 0.274 455 L C -1.063 176.046 176.870 0.399 0.000 1.007 455 L CA -0.621 54.446 54.840 0.378 0.000 0.818 455 L CB 2.289 44.586 42.059 0.396 0.000 1.284 455 L HN 0.400 nan 8.230 nan 0.000 0.424 456 I N 2.273 123.009 120.570 0.276 0.000 2.439 456 I HA 0.220 4.387 4.170 -0.005 0.000 0.283 456 I C -0.936 175.284 176.117 0.172 0.000 1.023 456 I CA -0.191 61.244 61.300 0.225 0.000 1.100 456 I CB 1.415 39.444 38.000 0.047 0.000 1.238 456 I HN 0.350 nan 8.210 nan 0.000 0.445 457 Y N 5.615 126.006 120.300 0.150 0.000 2.504 457 Y HA 0.327 4.873 4.550 -0.005 0.000 0.351 457 Y C -0.002 175.752 175.900 -0.242 0.000 0.988 457 Y CA -0.272 57.796 58.100 -0.053 0.000 1.239 457 Y CB 0.433 38.879 38.460 -0.023 0.000 1.128 457 Y HN 0.505 nan 8.280 nan 0.000 0.525 458 D N 9.007 128.949 120.400 -0.763 0.000 2.396 458 D HA 0.209 4.846 4.640 -0.005 0.000 0.225 458 D C -1.861 174.029 176.300 -0.684 0.000 1.121 458 D CA -2.659 50.761 54.000 -0.967 0.000 0.853 458 D CB 1.651 41.772 40.800 -1.133 0.000 1.043 458 D HN 0.316 nan 8.370 nan 0.000 0.500 459 P HA -0.101 nan 4.420 nan 0.000 0.225 459 P C 0.360 177.579 177.300 -0.134 0.000 1.148 459 P CA 0.829 63.876 63.100 -0.087 0.000 0.779 459 P CB 0.375 32.200 31.700 0.208 0.000 0.780 460 K N -0.334 119.969 120.400 -0.161 0.000 2.358 460 K HA 0.119 4.435 4.320 -0.005 0.000 0.200 460 K C 0.741 177.224 176.600 -0.196 0.000 1.030 460 K CA -0.208 56.000 56.287 -0.132 0.000 1.097 460 K CB 0.483 32.944 32.500 -0.065 0.000 0.862 460 K HN 0.213 nan 8.250 nan 0.000 0.534 461 E N 2.623 122.656 120.200 -0.277 0.000 2.360 461 E HA -0.003 4.344 4.350 -0.005 0.000 0.269 461 E C -0.468 175.970 176.600 -0.269 0.000 1.022 461 E CA -0.009 56.192 56.400 -0.331 0.000 0.887 461 E CB 0.693 30.137 29.700 -0.426 0.000 0.990 461 E HN 0.078 nan 8.360 nan 0.000 0.426 462 T N 0.945 115.299 114.554 -0.334 0.000 2.925 462 T HA 0.510 4.856 4.350 -0.005 0.000 0.285 462 T C -0.485 174.021 174.700 -0.323 0.000 1.021 462 T CA -0.749 61.233 62.100 -0.197 0.000 1.042 462 T CB 0.600 69.370 68.868 -0.163 0.000 1.037 462 T HN 0.275 nan 8.240 nan 0.000 0.481 463 F N 1.349 121.325 119.950 0.043 0.000 2.532 463 F HA 0.457 4.981 4.527 -0.005 0.000 0.365 463 F C 0.770 176.605 175.800 0.058 0.000 1.112 463 F CA -0.901 57.072 58.000 -0.045 0.000 1.082 463 F CB 1.533 40.408 39.000 -0.208 0.000 1.319 463 F HN 0.698 nan 8.300 nan 0.000 0.457 464 S N 1.542 117.305 115.700 0.105 0.000 2.488 464 S HA 0.297 4.763 4.470 -0.005 0.000 0.278 464 S C 0.732 175.317 174.600 -0.025 0.000 1.259 464 S CA 0.016 58.158 58.200 -0.098 0.000 1.061 464 S CB 0.329 63.451 63.200 -0.131 0.000 0.910 464 S HN 0.660 nan 8.310 nan 0.000 0.491 465 S N 2.515 118.197 115.700 -0.029 0.000 2.855 465 S HA 0.116 4.583 4.470 -0.005 0.000 0.249 465 S C 1.254 175.974 174.600 0.198 0.000 1.033 465 S CA 0.055 58.392 58.200 0.228 0.000 1.038 465 S CB -0.164 63.200 63.200 0.274 0.000 0.960 465 S HN 0.784 nan 8.310 nan 0.000 0.548 466 S N 1.100 116.820 115.700 0.034 0.000 2.442 466 S HA 0.041 4.508 4.470 -0.005 0.000 0.236 466 S C 1.726 176.376 174.600 0.084 0.000 1.007 466 S CA 1.032 59.243 58.200 0.018 0.000 0.965 466 S CB -0.810 62.332 63.200 -0.096 0.000 0.773 466 S HN 0.656 nan 8.310 nan 0.000 0.504 467 G N -0.719 108.166 108.800 0.142 0.000 2.838 467 G HA2 0.133 4.090 3.960 -0.005 0.000 0.210 467 G HA3 0.133 4.090 3.960 -0.005 0.000 0.210 467 G C 0.144 175.175 174.900 0.219 0.000 1.153 467 G CA -0.500 44.677 45.100 0.129 0.000 0.778 467 G HN 0.561 nan 8.290 nan 0.000 0.539 468 Y N 1.964 122.363 120.300 0.164 0.000 2.620 468 Y HA 0.355 4.901 4.550 -0.005 0.000 0.330 468 Y C 0.950 176.945 175.900 0.158 0.000 1.186 468 Y CA 0.812 58.946 58.100 0.056 0.000 1.467 468 Y CB 0.265 38.705 38.460 -0.033 0.000 1.262 468 Y HN 0.534 nan 8.280 nan 0.000 0.550 469 G N 3.428 112.041 108.800 -0.312 0.000 2.781 469 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.683 469 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.683 469 G C 0.548 175.449 174.900 0.002 0.000 1.390 469 G CA -0.321 44.706 45.100 -0.120 0.000 0.850 469 G HN 1.368 nan 8.290 nan 0.000 0.557 470 G N -0.825 107.933 108.800 -0.070 0.000 2.833 470 G HA2 0.618 4.575 3.960 -0.005 0.000 0.210 470 G HA3 0.618 4.575 3.960 -0.005 0.000 0.210 470 G C 0.814 175.684 174.900 -0.050 0.000 1.139 470 G CA 1.649 46.757 45.100 0.014 0.000 0.771 470 G HN 2.197 nan 8.290 nan 0.000 0.535 471 S N -1.157 114.343 115.700 -0.333 0.000 2.656 471 S HA 0.426 4.893 4.470 -0.005 0.000 0.273 471 S C -1.159 173.183 174.600 -0.429 0.000 1.168 471 S CA -0.144 57.857 58.200 -0.333 0.000 0.817 471 S CB 1.531 64.686 63.200 -0.075 0.000 1.146 471 S HN 0.005 nan 8.310 nan 0.000 0.475 472 D N 0.858 121.148 120.400 -0.183 0.000 2.697 472 D HA -0.136 4.501 4.640 -0.005 0.000 0.235 472 D C -0.396 175.860 176.300 -0.073 0.000 1.167 472 D CA 1.294 55.254 54.000 -0.068 0.000 0.656 472 D CB -1.957 38.831 40.800 -0.021 0.000 1.025 472 D HN 0.716 nan 8.370 nan 0.000 0.419 473 H N -0.187 118.937 119.070 0.089 0.000 2.690 473 H HA 0.473 5.026 4.556 -0.005 0.000 0.365 473 H C 1.150 176.527 175.328 0.082 0.000 1.142 473 H CA 0.593 56.701 56.048 0.100 0.000 1.417 473 H CB 0.807 30.616 29.762 0.077 0.000 1.446 473 H HN 0.144 nan 8.280 nan 0.000 0.599 474 T N -0.944 113.735 114.554 0.209 0.000 2.916 474 T HA 0.155 4.502 4.350 -0.005 0.000 0.298 474 T C 0.346 175.089 174.700 0.072 0.000 1.031 474 T CA -0.994 61.184 62.100 0.129 0.000 0.993 474 T CB 1.834 70.767 68.868 0.107 0.000 1.045 474 T HN 0.388 nan 8.240 nan 0.000 0.454 475 D N 0.740 121.145 120.400 0.008 0.000 2.117 475 D HA 0.132 4.769 4.640 -0.005 0.000 0.197 475 D C -0.159 175.840 176.300 -0.502 0.000 0.987 475 D CA 1.424 55.279 54.000 -0.241 0.000 0.829 475 D CB -0.020 40.660 40.800 -0.199 0.000 0.961 475 D HN 0.577 nan 8.370 nan 0.000 0.460 476 F N -1.058 118.927 119.950 0.058 0.000 2.576 476 F HA 0.617 5.140 4.527 -0.005 0.000 0.313 476 F C 0.120 175.924 175.800 0.005 0.000 1.078 476 F CA -1.245 56.777 58.000 0.037 0.000 0.921 476 F CB 1.815 40.832 39.000 0.029 0.000 1.232 476 F HN -0.268 nan 8.300 nan 0.000 0.459 477 A N 1.171 124.079 122.820 0.148 0.000 2.299 477 A HA 0.867 5.184 4.320 -0.005 0.000 0.332 477 A C -0.473 177.053 177.584 -0.097 0.000 1.131 477 A CA -0.557 51.451 52.037 -0.049 0.000 0.844 477 A CB 0.679 19.539 19.000 -0.234 0.000 1.251 477 A HN 1.029 nan 8.150 nan 0.000 0.486 478 A N 0.479 123.179 122.820 -0.199 0.000 2.531 478 A HA 0.278 4.595 4.320 -0.005 0.000 0.236 478 A C 0.406 177.761 177.584 -0.382 0.000 1.062 478 A CA 0.335 52.269 52.037 -0.173 0.000 0.760 478 A CB -0.546 18.387 19.000 -0.112 0.000 0.995 478 A HN 0.906 nan 8.150 nan 0.000 0.501 479 N N 1.042 119.585 118.700 -0.261 0.000 2.401 479 N HA 0.182 4.919 4.740 -0.005 0.000 0.255 479 N C 0.205 175.529 175.510 -0.309 0.000 1.110 479 N CA -0.042 52.753 53.050 -0.426 0.000 0.949 479 N CB 0.526 38.900 38.487 -0.190 0.000 1.110 479 N HN 0.623 nan 8.380 nan 0.000 0.490 480 D N 2.963 123.079 120.400 -0.474 0.000 2.440 480 D HA 0.122 4.758 4.640 -0.005 0.000 0.216 480 D C 0.992 177.326 176.300 0.056 0.000 1.150 480 D CA 0.044 54.013 54.000 -0.052 0.000 0.832 480 D CB -0.199 40.510 40.800 -0.151 0.000 0.992 480 D HN 0.712 nan 8.370 nan 0.000 0.502 481 G N 0.033 108.739 108.800 -0.157 0.000 2.166 481 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.260 481 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.260 481 G C 0.650 175.646 174.900 0.160 0.000 0.986 481 G CA 0.418 45.508 45.100 -0.018 0.000 0.683 481 G HN 0.780 nan 8.290 nan 0.000 0.527 482 G N -1.134 107.723 108.800 0.094 0.000 2.849 482 G HA2 0.600 4.557 3.960 -0.005 0.000 0.174 482 G HA3 0.600 4.557 3.960 -0.005 0.000 0.174 482 G C 0.106 175.073 174.900 0.112 0.000 1.370 482 G CA -0.261 44.922 45.100 0.137 0.000 1.040 482 G HN 0.513 nan 8.290 nan 0.000 0.582 483 Q N -0.125 119.566 119.800 -0.181 0.000 2.260 483 Q HA 0.353 4.689 4.340 -0.005 0.000 0.238 483 Q C 0.071 176.001 176.000 -0.116 0.000 0.948 483 Q CA -0.329 55.227 55.803 -0.413 0.000 0.895 483 Q CB 1.370 29.765 28.738 -0.571 0.000 1.218 483 Q HN 0.319 nan 8.270 nan 0.000 0.470 484 R N 0.682 121.080 120.500 -0.171 0.000 2.811 484 R HA 0.070 4.407 4.340 -0.005 0.000 0.265 484 R C -0.400 175.804 176.300 -0.160 0.000 1.026 484 R CA 0.168 56.174 56.100 -0.157 0.000 1.142 484 R CB 0.110 30.294 30.300 -0.193 0.000 1.027 484 R HN 0.438 nan 8.270 nan 0.000 0.465 485 L N 3.978 125.077 121.223 -0.208 0.000 2.272 485 L HA 0.334 4.671 4.340 -0.005 0.000 0.284 485 L C -2.048 174.765 176.870 -0.093 0.000 1.045 485 L CA -2.221 52.436 54.840 -0.305 0.000 0.842 485 L CB 0.972 42.650 42.059 -0.636 0.000 1.224 485 L HN 0.316 nan 8.230 nan 0.000 0.430 486 P HA 0.385 nan 4.420 nan 0.000 0.275 486 P C 0.342 177.580 177.300 -0.102 0.000 1.266 486 P CA 0.071 63.065 63.100 -0.177 0.000 0.793 486 P CB 0.758 32.316 31.700 -0.236 0.000 1.074 487 G N -0.158 108.369 108.800 -0.455 0.000 2.782 487 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.228 487 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.228 487 G C -0.978 173.926 174.900 0.006 0.000 1.372 487 G CA -0.704 44.344 45.100 -0.085 0.000 0.862 487 G HN 0.562 nan 8.290 nan 0.000 0.547 488 K N 1.214 121.663 120.400 0.081 0.000 2.110 488 K HA 0.450 4.767 4.320 -0.005 0.000 0.260 488 K C 1.144 177.787 176.600 0.071 0.000 1.126 488 K CA 0.788 57.103 56.287 0.047 0.000 1.005 488 K CB 0.045 32.571 32.500 0.043 0.000 1.336 488 K HN 2.136 nan 8.250 nan 0.000 0.369 489 G N 2.742 111.581 108.800 0.065 0.000 2.272 489 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.280 489 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.280 489 G C -0.330 174.750 174.900 0.300 0.000 1.067 489 G CA -0.209 44.953 45.100 0.104 0.000 0.902 489 G HN 0.817 nan 8.290 nan 0.000 0.500 490 W N -2.508 118.826 121.300 0.057 0.000 4.926 490 W HA -0.102 4.554 4.660 -0.006 0.000 0.401 490 W C -0.683 175.955 176.519 0.198 0.000 1.555 490 W CA -0.041 57.384 57.345 0.133 0.000 0.877 490 W CB -1.637 27.911 29.460 0.146 0.000 2.743 490 W HN 0.926 nan 8.180 nan 0.000 1.328 491 I N 1.567 122.300 120.570 0.271 0.000 2.619 491 I HA 0.731 4.897 4.170 -0.005 0.000 0.292 491 I C 0.600 176.836 176.117 0.197 0.000 1.100 491 I CA -1.009 60.377 61.300 0.143 0.000 1.043 491 I CB 1.511 39.572 38.000 0.102 0.000 1.239 491 I HN 0.184 nan 8.210 nan 0.000 0.420 492 A N 8.829 131.708 122.820 0.099 0.000 2.466 492 A HA 0.580 4.897 4.320 -0.005 0.000 0.238 492 A C -2.381 175.190 177.584 -0.021 0.000 1.074 492 A CA -0.617 51.441 52.037 0.034 0.000 0.774 492 A CB -0.815 18.165 19.000 -0.033 0.000 1.015 492 A HN 0.559 nan 8.150 nan 0.000 0.498 493 P HA 0.164 nan 4.420 nan 0.000 0.275 493 P C 0.473 177.674 177.300 -0.166 0.000 1.266 493 P CA -0.431 62.555 63.100 -0.190 0.000 0.793 493 P CB 0.765 32.189 31.700 -0.460 0.000 1.074 494 R N 0.274 120.700 120.500 -0.123 0.000 2.062 494 R HA -0.043 4.294 4.340 -0.005 0.000 0.226 494 R C 0.186 176.395 176.300 -0.151 0.000 1.125 494 R CA 1.541 57.577 56.100 -0.107 0.000 0.966 494 R CB -0.062 30.197 30.300 -0.070 0.000 0.861 494 R HN 0.661 nan 8.270 nan 0.000 0.433 495 D N -1.914 118.376 120.400 -0.183 0.000 2.664 495 D HA -0.015 4.621 4.640 -0.005 0.000 0.292 495 D C 0.503 176.633 176.300 -0.284 0.000 1.214 495 D CA -0.706 53.167 54.000 -0.210 0.000 0.932 495 D CB 0.159 40.859 40.800 -0.165 0.000 1.420 495 D HN -0.054 nan 8.370 nan 0.000 0.471 496 L N 0.490 121.524 121.223 -0.316 0.000 2.079 496 L HA -0.052 4.284 4.340 -0.005 0.000 0.210 496 L C 2.169 178.787 176.870 -0.421 0.000 1.081 496 L CA 2.070 56.627 54.840 -0.472 0.000 0.752 496 L CB -0.721 41.026 42.059 -0.519 0.000 0.896 496 L HN 0.635 nan 8.230 nan 0.000 0.433 497 K N -0.556 119.671 120.400 -0.288 0.000 2.001 497 K HA -0.282 4.034 4.320 -0.005 0.000 0.214 497 K C 2.217 178.709 176.600 -0.180 0.000 1.050 497 K CA 2.184 58.343 56.287 -0.213 0.000 0.934 497 K CB -0.269 32.142 32.500 -0.148 0.000 0.718 497 K HN 0.488 nan 8.250 nan 0.000 0.443 498 E N 0.209 120.311 120.200 -0.163 0.000 2.106 498 E HA -0.211 4.136 4.350 -0.005 0.000 0.192 498 E C 2.055 178.595 176.600 -0.101 0.000 0.984 498 E CA 1.073 57.412 56.400 -0.102 0.000 0.806 498 E CB -0.022 29.628 29.700 -0.084 0.000 0.750 498 E HN 0.353 nan 8.360 nan 0.000 0.458 499 M N 0.414 119.849 119.600 -0.275 0.000 2.086 499 M HA -0.189 4.288 4.480 -0.005 0.000 0.261 499 M C 1.989 178.204 176.300 -0.142 0.000 1.067 499 M CA 1.463 56.530 55.300 -0.388 0.000 1.116 499 M CB 0.005 32.191 32.600 -0.690 0.000 1.348 499 M HN 0.151 nan 8.290 nan 0.000 0.407 500 L N -0.135 120.930 121.223 -0.264 0.000 2.201 500 L HA -0.073 4.263 4.340 -0.005 0.000 0.212 500 L C 2.321 179.182 176.870 -0.016 0.000 1.105 500 L CA 0.821 55.558 54.840 -0.172 0.000 0.775 500 L CB -0.709 41.176 42.059 -0.289 0.000 0.913 500 L HN 0.410 nan 8.230 nan 0.000 0.440 501 A N -0.415 122.394 122.820 -0.019 0.000 2.275 501 A HA 0.343 4.659 4.320 -0.005 0.000 0.212 501 A C 1.239 178.852 177.584 0.048 0.000 1.201 501 A CA 0.550 52.591 52.037 0.007 0.000 0.843 501 A CB -0.373 18.616 19.000 -0.018 0.000 0.873 501 A HN 0.354 nan 8.150 nan 0.000 0.492 502 G N -0.138 108.740 108.800 0.130 0.000 2.849 502 G HA2 0.414 4.371 3.960 -0.005 0.000 0.174 502 G HA3 0.414 4.371 3.960 -0.005 0.000 0.174 502 G C -0.381 174.510 174.900 -0.016 0.000 1.370 502 G CA 0.402 45.566 45.100 0.106 0.000 1.040 502 G HN 0.261 nan 8.290 nan 0.000 0.582 503 D N -0.923 119.298 120.400 -0.297 0.000 3.008 503 D HA 0.218 4.855 4.640 -0.005 0.000 0.312 503 D C -0.048 176.002 176.300 -0.417 0.000 1.361 503 D CA -0.500 53.314 54.000 -0.310 0.000 0.858 503 D CB -0.115 40.498 40.800 -0.312 0.000 1.098 503 D HN 0.188 nan 8.370 nan 0.000 0.482 504 F N -0.091 119.861 119.950 0.004 0.000 2.749 504 F HA 0.238 4.762 4.527 -0.006 0.000 0.300 504 F C 1.300 177.087 175.800 -0.021 0.000 1.103 504 F CA -0.755 57.258 58.000 0.021 0.000 1.342 504 F CB 0.230 39.242 39.000 0.019 0.000 1.098 504 F HN -0.121 nan 8.300 nan 0.000 0.586 505 R N 1.345 121.817 120.500 -0.046 0.000 2.421 505 R HA 0.081 4.418 4.340 -0.005 0.000 0.305 505 R C 0.923 177.067 176.300 -0.260 0.000 1.039 505 R CA 0.937 56.734 56.100 -0.505 0.000 1.003 505 R CB 0.250 30.294 30.300 -0.427 0.000 0.959 505 R HN 0.217 nan 8.270 nan 0.000 0.427 506 T N 0.181 114.590 114.554 -0.242 0.000 3.058 506 T HA 0.399 4.746 4.350 -0.005 0.000 0.278 506 T C 0.482 175.146 174.700 -0.059 0.000 0.974 506 T CA 0.083 62.120 62.100 -0.104 0.000 0.893 506 T CB 0.683 69.528 68.868 -0.039 0.000 1.138 506 T HN 0.574 nan 8.240 nan 0.000 0.529 507 G N 0.400 109.140 108.800 -0.099 0.000 2.506 507 G HA2 0.544 4.501 3.960 -0.005 0.000 0.292 507 G HA3 0.544 4.501 3.960 -0.005 0.000 0.292 507 G C -2.399 172.480 174.900 -0.035 0.000 1.425 507 G CA -0.931 44.158 45.100 -0.018 0.000 0.788 507 G HN 0.324 nan 8.290 nan 0.000 0.490 508 K N 0.474 120.889 120.400 0.025 0.000 2.565 508 K HA 0.567 4.883 4.320 -0.005 0.000 0.249 508 K C -0.770 175.873 176.600 0.072 0.000 0.958 508 K CA -0.720 55.586 56.287 0.033 0.000 0.806 508 K CB 0.955 33.471 32.500 0.027 0.000 1.194 508 K HN 0.458 nan 8.250 nan 0.000 0.434 509 I N 6.728 127.347 120.570 0.081 0.000 2.587 509 I HA 0.015 4.182 4.170 -0.005 0.000 0.284 509 I C 0.923 177.090 176.117 0.083 0.000 1.134 509 I CA 0.118 61.480 61.300 0.104 0.000 1.410 509 I CB 0.439 38.517 38.000 0.130 0.000 1.392 509 I HN 0.603 nan 8.210 nan 0.000 0.545 510 L N 6.173 127.446 121.223 0.083 0.000 2.316 510 L HA 0.414 4.751 4.340 -0.005 0.000 0.207 510 L C 0.869 177.786 176.870 0.077 0.000 1.070 510 L CA 0.263 55.152 54.840 0.083 0.000 0.820 510 L CB -0.035 42.085 42.059 0.101 0.000 0.992 510 L HN 0.761 nan 8.230 nan 0.000 0.466 511 A N -0.026 122.817 122.820 0.037 0.000 2.608 511 A HA 0.671 4.988 4.320 -0.005 0.000 0.292 511 A C -1.761 175.717 177.584 -0.177 0.000 1.066 511 A CA -0.443 51.605 52.037 0.019 0.000 0.676 511 A CB 1.762 20.887 19.000 0.208 0.000 1.277 511 A HN 0.129 nan 8.150 nan 0.000 0.413 512 Q N -0.339 119.367 119.800 -0.158 0.000 2.687 512 Q HA 0.793 5.130 4.340 -0.005 0.000 0.295 512 Q C -0.409 175.535 176.000 -0.093 0.000 0.920 512 Q CA -0.253 55.378 55.803 -0.287 0.000 0.766 512 Q CB 0.982 29.368 28.738 -0.586 0.000 1.467 512 Q HN 2.535 nan 8.270 nan 0.000 0.415 513 G N -0.045 108.727 108.800 -0.046 0.000 2.352 513 G HA2 0.458 4.415 3.960 -0.005 0.000 0.305 513 G HA3 0.458 4.415 3.960 -0.005 0.000 0.305 513 G C -1.902 173.069 174.900 0.118 0.000 1.537 513 G CA -0.437 44.631 45.100 -0.053 0.000 0.959 513 G HN 1.201 nan 8.290 nan 0.000 0.668 514 F N -0.698 119.220 119.950 -0.053 0.000 2.613 514 F HA 0.995 5.519 4.527 -0.005 0.000 0.310 514 F C 0.385 175.886 175.800 -0.499 0.000 1.085 514 F CA -0.672 57.131 58.000 -0.328 0.000 0.945 514 F CB 1.717 40.602 39.000 -0.192 0.000 1.298 514 F HN 1.605 nan 8.300 nan 0.000 0.455 515 G N 0.457 108.821 108.800 -0.726 0.000 2.364 515 G HA2 0.389 4.346 3.960 -0.005 0.000 0.286 515 G HA3 0.389 4.346 3.960 -0.005 0.000 0.286 515 G C -2.953 171.590 174.900 -0.595 0.000 1.241 515 G CA -0.448 44.365 45.100 -0.478 0.000 0.887 515 G HN 0.390 nan 8.290 nan 0.000 0.484 516 P HA 0.062 nan 4.420 nan 0.000 0.223 516 P C 0.108 177.334 177.300 -0.125 0.000 1.151 516 P CA 1.157 64.079 63.100 -0.296 0.000 0.787 516 P CB 0.117 31.611 31.700 -0.343 0.000 0.788 517 D N -0.817 119.535 120.400 -0.080 0.000 2.198 517 D HA 0.070 4.707 4.640 -0.005 0.000 0.245 517 D C 1.247 177.583 176.300 0.060 0.000 1.079 517 D CA -0.537 53.463 54.000 -0.000 0.000 0.854 517 D CB 0.527 41.336 40.800 0.015 0.000 1.148 517 D HN -0.291 nan 8.370 nan 0.000 0.456 518 N N 2.500 121.263 118.700 0.105 0.000 2.104 518 N HA -0.260 4.477 4.740 -0.005 0.000 0.190 518 N C 1.429 177.030 175.510 0.151 0.000 1.024 518 N CA 1.504 54.684 53.050 0.217 0.000 0.853 518 N CB 0.112 38.703 38.487 0.174 0.000 1.008 518 N HN 0.437 nan 8.380 nan 0.000 0.424 519 Q N -0.433 119.424 119.800 0.095 0.000 2.049 519 Q HA 0.010 4.347 4.340 -0.005 0.000 0.198 519 Q C -0.030 176.000 176.000 0.050 0.000 0.971 519 Q CA 1.610 57.461 55.803 0.081 0.000 0.833 519 Q CB -0.034 28.753 28.738 0.080 0.000 0.896 519 Q HN 0.439 nan 8.270 nan 0.000 0.434 520 T N -1.066 113.509 114.554 0.034 0.000 3.410 520 T HA 0.448 4.795 4.350 -0.005 0.000 0.328 520 T C -2.806 171.892 174.700 -0.004 0.000 1.567 520 T CA -1.845 60.265 62.100 0.017 0.000 1.626 520 T CB 1.062 69.952 68.868 0.036 0.000 0.939 520 T HN 0.037 nan 8.240 nan 0.000 0.656 521 P HA 0.198 nan 4.420 nan 0.000 0.267 521 P C 0.205 177.477 177.300 -0.047 0.000 1.205 521 P CA 0.036 63.089 63.100 -0.080 0.000 0.765 521 P CB 0.965 32.605 31.700 -0.100 0.000 0.828 522 D N 1.523 121.892 120.400 -0.052 0.000 2.178 522 D HA -0.096 4.540 4.640 -0.005 0.000 0.201 522 D C 0.698 177.078 176.300 0.134 0.000 0.980 522 D CA 1.856 55.889 54.000 0.054 0.000 0.842 522 D CB -0.168 40.709 40.800 0.128 0.000 0.948 522 D HN 0.569 nan 8.370 nan 0.000 0.472 523 Y N -2.085 118.266 120.300 0.086 0.000 2.581 523 Y HA 0.654 5.201 4.550 -0.006 0.000 0.345 523 Y C -0.931 175.121 175.900 0.254 0.000 1.036 523 Y CA -1.160 57.027 58.100 0.145 0.000 1.042 523 Y CB 1.286 39.804 38.460 0.096 0.000 1.289 523 Y HN -0.418 nan 8.280 nan 0.000 0.471 524 T N 3.297 118.144 114.554 0.490 0.000 2.881 524 T HA 0.331 4.677 4.350 -0.005 0.000 0.291 524 T C -2.149 172.899 174.700 0.580 0.000 0.990 524 T CA -0.510 61.860 62.100 0.449 0.000 0.976 524 T CB 0.620 69.658 68.868 0.284 0.000 0.970 524 T HN 0.658 nan 8.240 nan 0.000 0.438 525 Y N 3.963 124.513 120.300 0.418 0.000 2.446 525 Y HA 0.808 5.355 4.550 -0.005 0.000 0.345 525 Y C -1.749 174.322 175.900 0.285 0.000 0.984 525 Y CA -1.832 56.484 58.100 0.360 0.000 1.058 525 Y CB 1.274 39.927 38.460 0.321 0.000 1.220 525 Y HN 0.595 nan 8.280 nan 0.000 0.455 526 L N 6.091 127.169 121.223 -0.242 0.000 2.526 526 L HA 0.565 4.902 4.340 -0.005 0.000 0.263 526 L C -1.953 174.849 176.870 -0.112 0.000 0.943 526 L CA -0.589 54.124 54.840 -0.212 0.000 0.859 526 L CB 2.012 44.144 42.059 0.121 0.000 1.313 526 L HN 0.732 nan 8.230 nan 0.000 0.406 527 K N 3.096 123.389 120.400 -0.178 0.000 2.482 527 K HA 0.884 5.201 4.320 -0.005 0.000 0.251 527 K C -1.128 175.543 176.600 0.118 0.000 0.936 527 K CA -0.443 55.866 56.287 0.037 0.000 0.791 527 K CB 2.069 34.603 32.500 0.058 0.000 1.213 527 K HN 0.870 nan 8.250 nan 0.000 0.428 528 G N 1.795 110.694 108.800 0.166 0.000 2.620 528 G HA2 0.230 4.187 3.960 -0.005 0.000 0.301 528 G HA3 0.230 4.187 3.960 -0.005 0.000 0.301 528 G C -1.741 173.232 174.900 0.122 0.000 1.347 528 G CA -0.453 44.741 45.100 0.158 0.000 0.971 528 G HN 0.579 nan 8.290 nan 0.000 0.488 529 D N 1.429 121.889 120.400 0.100 0.000 2.359 529 D HA 0.218 4.855 4.640 -0.005 0.000 0.230 529 D C 1.080 177.434 176.300 0.090 0.000 1.118 529 D CA -0.522 53.526 54.000 0.081 0.000 0.844 529 D CB 1.150 41.987 40.800 0.062 0.000 1.059 529 D HN 0.391 nan 8.370 nan 0.000 0.493 530 I N 0.950 121.591 120.570 0.118 0.000 3.816 530 I HA 0.160 4.327 4.170 -0.005 0.000 0.334 530 I C 0.969 177.207 176.117 0.203 0.000 1.551 530 I CA -0.542 60.849 61.300 0.152 0.000 1.153 530 I CB 0.286 38.409 38.000 0.205 0.000 1.197 530 I HN 0.000 nan 8.210 nan 0.000 0.439 531 T N 1.596 116.231 114.554 0.136 0.000 2.759 531 T HA -0.174 4.173 4.350 -0.005 0.000 0.269 531 T C 2.053 176.838 174.700 0.141 0.000 1.042 531 T CA 1.984 64.164 62.100 0.133 0.000 1.140 531 T CB -0.074 68.827 68.868 0.055 0.000 0.864 531 T HN 0.649 nan 8.240 nan 0.000 0.455 532 A N 0.972 123.830 122.820 0.065 0.000 2.172 532 A HA 0.362 4.678 4.320 -0.005 0.000 0.216 532 A C 2.484 180.055 177.584 -0.021 0.000 1.154 532 A CA 1.278 53.317 52.037 0.004 0.000 0.701 532 A CB -0.705 18.266 19.000 -0.049 0.000 0.789 532 A HN 0.505 nan 8.150 nan 0.000 0.465 533 A N -1.476 121.341 122.820 -0.006 0.000 2.066 533 A HA 0.275 4.592 4.320 -0.005 0.000 0.218 533 A C 0.764 178.164 177.584 -0.306 0.000 1.157 533 A CA 0.516 52.451 52.037 -0.171 0.000 0.670 533 A CB -0.269 18.583 19.000 -0.247 0.000 0.804 533 A HN 0.485 nan 8.150 nan 0.000 0.453 534 Y N -0.467 119.811 120.300 -0.037 0.000 2.596 534 Y HA 0.465 5.012 4.550 -0.006 0.000 0.326 534 Y C 1.326 177.172 175.900 -0.089 0.000 1.167 534 Y CA -0.427 57.642 58.100 -0.051 0.000 1.246 534 Y CB 0.866 39.310 38.460 -0.026 0.000 1.347 534 Y HN 0.176 nan 8.280 nan 0.000 0.515 535 S N 0.145 115.873 115.700 0.046 0.000 2.596 535 S HA 0.401 4.868 4.470 -0.005 0.000 0.262 535 S C 1.123 175.712 174.600 -0.019 0.000 1.218 535 S CA -0.187 57.977 58.200 -0.061 0.000 0.998 535 S CB 0.182 63.280 63.200 -0.170 0.000 1.060 535 S HN 0.790 nan 8.310 nan 0.000 0.552 536 A N 0.197 122.991 122.820 -0.044 0.000 2.235 536 A HA 0.067 4.383 4.320 -0.005 0.000 0.208 536 A C 1.970 179.568 177.584 0.023 0.000 1.172 536 A CA 0.784 52.814 52.037 -0.011 0.000 0.786 536 A CB -0.986 18.003 19.000 -0.018 0.000 0.804 536 A HN 0.873 nan 8.150 nan 0.000 0.479 537 K N 0.004 120.403 120.400 -0.001 0.000 2.360 537 K HA -0.001 4.315 4.320 -0.005 0.000 0.201 537 K C 0.343 177.020 176.600 0.129 0.000 1.046 537 K CA 1.231 57.551 56.287 0.055 0.000 0.945 537 K CB -0.742 31.625 32.500 -0.221 0.000 0.750 537 K HN 0.401 nan 8.250 nan 0.000 0.464 538 V N -2.031 117.908 119.914 0.043 0.000 2.864 538 V HA 0.377 4.494 4.120 -0.005 0.000 0.314 538 V C 0.332 176.429 176.094 0.004 0.000 1.073 538 V CA -1.181 61.123 62.300 0.008 0.000 0.956 538 V CB 2.102 33.871 31.823 -0.091 0.000 1.023 538 V HN -0.092 nan 8.190 nan 0.000 0.435 539 K N 0.549 120.942 120.400 -0.012 0.000 2.335 539 K HA 0.358 4.674 4.320 -0.005 0.000 0.195 539 K C 0.235 176.823 176.600 -0.019 0.000 1.058 539 K CA 0.600 56.880 56.287 -0.012 0.000 0.988 539 K CB 0.962 33.453 32.500 -0.016 0.000 0.880 539 K HN 0.918 nan 8.250 nan 0.000 0.513 540 E N 0.482 120.657 120.200 -0.042 0.000 2.343 540 E HA 0.232 4.578 4.350 -0.005 0.000 0.286 540 E C -1.851 174.701 176.600 -0.080 0.000 0.915 540 E CA -0.342 56.032 56.400 -0.044 0.000 0.784 540 E CB 2.019 31.692 29.700 -0.044 0.000 1.251 540 E HN -0.255 nan 8.360 nan 0.000 0.407 541 V N 4.591 124.474 119.914 -0.053 0.000 2.447 541 V HA 0.451 4.568 4.120 -0.005 0.000 0.292 541 V C -0.602 175.485 176.094 -0.011 0.000 1.021 541 V CA -0.762 61.497 62.300 -0.069 0.000 0.850 541 V CB 1.556 33.313 31.823 -0.110 0.000 1.005 541 V HN 0.556 nan 8.190 nan 0.000 0.426 542 K N 3.604 123.977 120.400 -0.044 0.000 2.316 542 K HA 0.792 5.109 4.320 -0.005 0.000 0.251 542 K C -0.698 175.863 176.600 -0.064 0.000 0.934 542 K CA -0.945 55.329 56.287 -0.021 0.000 0.802 542 K CB 3.146 35.637 32.500 -0.015 0.000 1.171 542 K HN 0.616 nan 8.250 nan 0.000 0.426 543 R N 1.110 121.583 120.500 -0.045 0.000 2.538 543 R HA 0.326 4.663 4.340 -0.005 0.000 0.292 543 R C -1.436 174.758 176.300 -0.176 0.000 1.008 543 R CA -0.356 55.645 56.100 -0.165 0.000 0.896 543 R CB 1.599 31.770 30.300 -0.216 0.000 1.187 543 R HN 0.567 nan 8.270 nan 0.000 0.440 544 S N 4.586 120.188 115.700 -0.164 0.000 2.456 544 S HA 0.489 4.955 4.470 -0.005 0.000 0.316 544 S C -1.086 173.516 174.600 0.003 0.000 1.089 544 S CA -0.493 57.748 58.200 0.069 0.000 1.101 544 S CB 0.519 63.937 63.200 0.364 0.000 0.995 544 S HN 0.387 nan 8.310 nan 0.000 0.468 545 F N 2.429 122.547 119.950 0.279 0.000 2.420 545 F HA 0.593 5.116 4.527 -0.006 0.000 0.342 545 F C 0.005 176.057 175.800 0.420 0.000 1.113 545 F CA -0.913 57.255 58.000 0.281 0.000 1.059 545 F CB 0.904 40.038 39.000 0.224 0.000 1.128 545 F HN 0.335 nan 8.300 nan 0.000 0.475 546 L N 5.130 126.689 121.223 0.560 0.000 2.427 546 L HA 0.432 4.769 4.340 -0.005 0.000 0.264 546 L C -1.311 175.791 176.870 0.385 0.000 0.989 546 L CA -0.563 54.579 54.840 0.503 0.000 0.865 546 L CB 0.559 42.859 42.059 0.400 0.000 1.209 546 L HN 0.574 nan 8.230 nan 0.000 0.430 547 F N 5.232 125.342 119.950 0.267 0.000 2.412 547 F HA 0.565 5.089 4.527 -0.005 0.000 0.348 547 F C -1.007 174.890 175.800 0.161 0.000 1.102 547 F CA -0.233 57.871 58.000 0.174 0.000 1.196 547 F CB 0.749 39.832 39.000 0.138 0.000 1.144 547 F HN 0.261 nan 8.300 nan 0.000 0.541 548 L N 6.061 126.894 121.223 -0.650 0.000 2.319 548 L HA 0.279 4.615 4.340 -0.005 0.000 0.281 548 L C -0.477 175.982 176.870 -0.685 0.000 1.005 548 L CA -0.902 53.684 54.840 -0.424 0.000 0.828 548 L CB 1.260 43.173 42.059 -0.242 0.000 1.227 548 L HN 0.583 nan 8.230 nan 0.000 0.415 549 N N 4.017 122.560 118.700 -0.262 0.000 2.415 549 N HA 0.147 4.884 4.740 -0.005 0.000 0.250 549 N C 0.537 175.997 175.510 -0.084 0.000 1.127 549 N CA 0.026 53.017 53.050 -0.098 0.000 0.945 549 N CB 0.813 39.362 38.487 0.103 0.000 1.196 549 N HN 0.610 nan 8.380 nan 0.000 0.499 550 L N 2.652 123.804 121.223 -0.120 0.000 2.610 550 L HA 0.058 4.395 4.340 -0.005 0.000 0.232 550 L C 0.636 177.486 176.870 -0.033 0.000 1.149 550 L CA 0.037 54.825 54.840 -0.088 0.000 0.872 550 L CB -0.327 41.670 42.059 -0.102 0.000 0.992 550 L HN 0.456 nan 8.230 nan 0.000 0.447 551 K N 1.598 121.992 120.400 -0.011 0.000 3.490 551 K HA -0.229 4.088 4.320 -0.005 0.000 0.273 551 K C -0.481 176.130 176.600 0.017 0.000 0.916 551 K CA 0.760 57.054 56.287 0.012 0.000 0.718 551 K CB -1.586 30.925 32.500 0.018 0.000 1.477 551 K HN 0.373 nan 8.250 nan 0.000 0.452 552 D N -1.428 118.984 120.400 0.020 0.000 2.947 552 D HA 0.482 5.119 4.640 -0.005 0.000 0.224 552 D C 0.484 176.802 176.300 0.030 0.000 1.230 552 D CA 0.114 54.135 54.000 0.036 0.000 0.871 552 D CB 1.677 42.518 40.800 0.070 0.000 1.671 552 D HN 0.043 nan 8.370 nan 0.000 0.507 553 A N 3.633 126.472 122.820 0.033 0.000 1.898 553 A HA -0.038 4.279 4.320 -0.005 0.000 0.214 553 A C 1.736 179.335 177.584 0.026 0.000 1.183 553 A CA 1.229 53.287 52.037 0.035 0.000 0.622 553 A CB -0.064 18.957 19.000 0.036 0.000 0.824 553 A HN 0.500 nan 8.150 nan 0.000 0.444 554 K N -0.837 119.569 120.400 0.009 0.000 2.062 554 K HA 0.075 4.392 4.320 -0.005 0.000 0.205 554 K C -0.055 176.526 176.600 -0.032 0.000 1.051 554 K CA 1.030 57.307 56.287 -0.018 0.000 0.941 554 K CB 0.096 32.560 32.500 -0.060 0.000 0.719 554 K HN 0.223 nan 8.250 nan 0.000 0.440 555 V N 2.356 122.261 119.914 -0.016 0.000 2.380 555 V HA 0.157 4.274 4.120 -0.005 0.000 0.272 555 V C -2.115 173.960 176.094 -0.031 0.000 1.011 555 V CA -1.238 61.050 62.300 -0.020 0.000 0.826 555 V CB 1.412 33.273 31.823 0.064 0.000 1.040 555 V HN 0.053 nan 8.190 nan 0.000 0.441 556 P HA 0.015 nan 4.420 nan 0.000 0.218 556 P C 0.464 177.689 177.300 -0.125 0.000 1.149 556 P CA 1.278 64.312 63.100 -0.109 0.000 0.817 556 P CB 0.798 32.391 31.700 -0.180 0.000 0.785 557 A N -1.499 121.214 122.820 -0.177 0.000 2.609 557 A HA 0.739 5.055 4.320 -0.005 0.000 0.291 557 A C -1.655 175.782 177.584 -0.245 0.000 1.096 557 A CA -0.127 51.750 52.037 -0.267 0.000 0.684 557 A CB 1.439 20.313 19.000 -0.209 0.000 1.282 557 A HN 0.161 nan 8.150 nan 0.000 0.412 558 A N 0.481 123.076 122.820 -0.375 0.000 2.572 558 A HA 0.829 5.145 4.320 -0.005 0.000 0.295 558 A C -0.980 176.461 177.584 -0.238 0.000 1.072 558 A CA -0.194 51.716 52.037 -0.213 0.000 0.691 558 A CB 1.479 20.393 19.000 -0.143 0.000 1.291 558 A HN 1.633 nan 8.150 nan 0.000 0.404 559 M N 2.280 121.853 119.600 -0.045 0.000 2.259 559 M HA 0.650 5.127 4.480 -0.005 0.000 0.304 559 M C -2.001 174.328 176.300 0.048 0.000 1.019 559 M CA -0.564 54.769 55.300 0.054 0.000 0.922 559 M CB 1.072 33.756 32.600 0.141 0.000 1.600 559 M HN 0.617 nan 8.290 nan 0.000 0.433 560 I N 4.966 125.600 120.570 0.106 0.000 2.359 560 I HA 0.481 4.647 4.170 -0.005 0.000 0.294 560 I C -0.920 175.276 176.117 0.133 0.000 0.987 560 I CA -0.847 60.524 61.300 0.118 0.000 1.225 560 I CB 1.829 39.938 38.000 0.182 0.000 1.366 560 I HN 0.364 nan 8.210 nan 0.000 0.466 561 V N 6.660 126.606 119.914 0.054 0.000 2.483 561 V HA 0.356 4.473 4.120 -0.005 0.000 0.297 561 V C -0.889 175.205 176.094 0.000 0.000 1.027 561 V CA -0.638 61.670 62.300 0.013 0.000 0.855 561 V CB 1.683 33.538 31.823 0.054 0.000 0.995 561 V HN 0.432 nan 8.190 nan 0.000 0.424 562 F N 4.400 124.136 119.950 -0.356 0.000 2.449 562 F HA 0.689 5.213 4.527 -0.006 0.000 0.342 562 F C -0.427 175.256 175.800 -0.196 0.000 1.127 562 F CA -0.871 56.862 58.000 -0.446 0.000 0.975 562 F CB 1.259 39.551 39.000 -1.181 0.000 1.146 562 F HN 0.473 nan 8.300 nan 0.000 0.444 563 D N 5.383 125.502 120.400 -0.469 0.000 2.498 563 D HA 0.244 4.881 4.640 -0.005 0.000 0.247 563 D C -1.098 174.932 176.300 -0.450 0.000 1.070 563 D CA -0.529 53.284 54.000 -0.312 0.000 0.842 563 D CB 2.412 43.271 40.800 0.098 0.000 1.361 563 D HN 0.497 nan 8.370 nan 0.000 0.484 564 K N 1.497 121.661 120.400 -0.394 0.000 2.307 564 K HA 0.526 4.843 4.320 -0.005 0.000 0.263 564 K C -1.573 174.829 176.600 -0.329 0.000 0.973 564 K CA -0.628 55.374 56.287 -0.476 0.000 0.846 564 K CB 1.228 33.538 32.500 -0.317 0.000 1.100 564 K HN 0.135 nan 8.250 nan 0.000 0.438 565 V N 4.632 124.319 119.914 -0.378 0.000 2.482 565 V HA 0.320 4.437 4.120 -0.005 0.000 0.295 565 V C -0.859 175.090 176.094 -0.241 0.000 1.026 565 V CA -0.950 61.214 62.300 -0.226 0.000 0.856 565 V CB 1.773 33.539 31.823 -0.095 0.000 1.001 565 V HN 0.518 nan 8.190 nan 0.000 0.424 566 V N 4.340 124.149 119.914 -0.176 0.000 2.350 566 V HA 0.751 4.868 4.120 -0.005 0.000 0.285 566 V C 0.540 176.592 176.094 -0.070 0.000 1.014 566 V CA -0.456 61.766 62.300 -0.131 0.000 0.831 566 V CB 1.535 33.291 31.823 -0.111 0.000 1.000 566 V HN 0.975 nan 8.190 nan 0.000 0.433 567 A N 3.638 126.434 122.820 -0.040 0.000 2.302 567 A HA 0.596 4.913 4.320 -0.005 0.000 0.285 567 A C 1.215 178.807 177.584 0.013 0.000 1.105 567 A CA -0.213 51.848 52.037 0.040 0.000 0.816 567 A CB 0.809 19.872 19.000 0.105 0.000 1.067 567 A HN 0.768 nan 8.150 nan 0.000 0.489 568 S N 0.599 116.347 115.700 0.080 0.000 2.489 568 S HA -0.019 4.447 4.470 -0.005 0.000 0.228 568 S C 0.696 175.219 174.600 -0.128 0.000 0.995 568 S CA 0.738 58.950 58.200 0.020 0.000 0.934 568 S CB -0.188 63.074 63.200 0.103 0.000 0.771 568 S HN 0.734 nan 8.310 nan 0.000 0.522 569 N N 0.662 119.152 118.700 -0.350 0.000 2.461 569 N HA 0.266 5.003 4.740 -0.005 0.000 0.284 569 N C -2.546 172.649 175.510 -0.525 0.000 1.049 569 N CA -2.080 50.565 53.050 -0.676 0.000 0.889 569 N CB 1.935 39.522 38.487 -1.501 0.000 1.365 569 N HN -0.190 nan 8.380 nan 0.000 0.499 570 P HA -0.092 nan 4.420 nan 0.000 0.218 570 P C 0.139 177.348 177.300 -0.151 0.000 1.146 570 P CA 1.124 64.121 63.100 -0.171 0.000 0.813 570 P CB 0.512 32.137 31.700 -0.125 0.000 0.778 571 D N -1.088 119.172 120.400 -0.234 0.000 2.355 571 D HA 0.026 4.662 4.640 -0.005 0.000 0.218 571 D C 0.526 176.865 176.300 0.065 0.000 1.004 571 D CA 0.150 54.088 54.000 -0.102 0.000 0.880 571 D CB -0.515 40.224 40.800 -0.102 0.000 0.911 571 D HN 0.292 nan 8.370 nan 0.000 0.528 572 F N 1.765 121.741 119.950 0.042 0.000 2.466 572 F HA 0.085 4.608 4.527 -0.006 0.000 0.363 572 F C 1.365 177.221 175.800 0.094 0.000 1.109 572 F CA -0.687 57.364 58.000 0.085 0.000 1.161 572 F CB 0.478 39.512 39.000 0.056 0.000 1.117 572 F HN -0.472 nan 8.300 nan 0.000 0.539 573 K N 5.119 125.721 120.400 0.335 0.000 2.447 573 K HA 0.051 4.368 4.320 -0.005 0.000 0.281 573 K C -0.192 176.475 176.600 0.111 0.000 1.031 573 K CA 0.058 56.427 56.287 0.137 0.000 1.019 573 K CB 0.546 33.112 32.500 0.110 0.000 0.918 573 K HN 0.581 nan 8.250 nan 0.000 0.476 574 K N 3.485 123.856 120.400 -0.048 0.000 2.130 574 K HA 0.319 4.636 4.320 -0.005 0.000 0.268 574 K C -0.828 175.714 176.600 -0.096 0.000 0.983 574 K CA -0.460 55.879 56.287 0.086 0.000 0.893 574 K CB 0.848 33.445 32.500 0.163 0.000 1.066 574 K HN 0.278 nan 8.250 nan 0.000 0.450 575 F N 1.127 121.258 119.950 0.302 0.000 2.556 575 F HA 0.314 4.838 4.527 -0.006 0.000 0.314 575 F C -0.693 175.174 175.800 0.112 0.000 1.106 575 F CA -0.821 57.328 58.000 0.249 0.000 0.911 575 F CB 1.283 40.425 39.000 0.236 0.000 1.190 575 F HN 0.545 nan 8.300 nan 0.000 0.448 576 W N 6.120 127.372 121.300 -0.081 0.000 2.471 576 W HA 0.768 5.424 4.660 -0.006 0.000 0.318 576 W C -1.989 174.502 176.519 -0.046 0.000 1.034 576 W CA -0.740 56.405 57.345 -0.332 0.000 1.224 576 W CB 1.012 29.877 29.460 -0.992 0.000 1.335 576 W HN 0.370 nan 8.180 nan 0.000 0.452 577 L N 7.331 128.236 121.223 -0.530 0.000 2.325 577 L HA 0.616 4.952 4.340 -0.005 0.000 0.278 577 L C -0.868 175.573 176.870 -0.715 0.000 1.023 577 L CA -1.408 53.184 54.840 -0.412 0.000 0.811 577 L CB 1.396 43.333 42.059 -0.203 0.000 1.249 577 L HN 0.334 nan 8.230 nan 0.000 0.431 578 L N 3.232 124.228 121.223 -0.378 0.000 2.457 578 L HA 0.428 4.764 4.340 -0.005 0.000 0.266 578 L C -0.685 176.123 176.870 -0.103 0.000 0.979 578 L CA -0.068 54.653 54.840 -0.198 0.000 0.857 578 L CB 0.919 43.042 42.059 0.106 0.000 1.213 578 L HN 0.444 nan 8.230 nan 0.000 0.418 579 H N 2.557 121.616 119.070 -0.018 0.000 2.487 579 H HA 0.785 5.338 4.556 -0.005 0.000 0.333 579 H C -0.287 175.107 175.328 0.109 0.000 1.114 579 H CA 0.023 56.113 56.048 0.070 0.000 1.310 579 H CB 1.874 31.667 29.762 0.052 0.000 1.462 579 H HN 0.716 nan 8.280 nan 0.000 0.516 580 S N 1.560 117.418 115.700 0.262 0.000 2.638 580 S HA 0.361 4.827 4.470 -0.005 0.000 0.274 580 S C 0.720 175.455 174.600 0.224 0.000 1.157 580 S CA -0.833 57.492 58.200 0.208 0.000 0.826 580 S CB 1.093 64.388 63.200 0.157 0.000 1.139 580 S HN 0.498 nan 8.310 nan 0.000 0.474 581 I N 0.823 121.491 120.570 0.162 0.000 2.206 581 I HA 0.062 4.229 4.170 -0.005 0.000 0.239 581 I C 1.082 177.335 176.117 0.226 0.000 1.078 581 I CA 0.884 62.275 61.300 0.151 0.000 1.367 581 I CB -0.199 37.847 38.000 0.078 0.000 1.078 581 I HN 0.686 nan 8.210 nan 0.000 0.413 582 E N 0.889 121.172 120.200 0.139 0.000 2.280 582 E HA 0.185 4.532 4.350 -0.005 0.000 0.261 582 E C -0.313 176.175 176.600 -0.188 0.000 1.088 582 E CA -0.642 55.798 56.400 0.067 0.000 0.915 582 E CB 0.643 30.339 29.700 -0.007 0.000 1.141 582 E HN 0.129 nan 8.360 nan 0.000 0.433 583 Q N 2.336 121.762 119.800 -0.624 0.000 2.289 583 Q HA 0.083 4.419 4.340 -0.005 0.000 0.273 583 Q C -2.071 173.546 176.000 -0.638 0.000 1.029 583 Q CA -1.513 53.475 55.803 -1.359 0.000 0.896 583 Q CB 0.471 28.356 28.738 -1.421 0.000 1.182 583 Q HN 0.199 nan 8.270 nan 0.000 0.385 584 P HA 0.111 nan 4.420 nan 0.000 0.277 584 P C -1.226 175.944 177.300 -0.217 0.000 1.240 584 P CA -0.072 62.894 63.100 -0.223 0.000 0.798 584 P CB 0.873 32.520 31.700 -0.087 0.000 0.979 585 E N 1.499 121.625 120.200 -0.123 0.000 2.156 585 E HA 0.413 4.760 4.350 -0.005 0.000 0.279 585 E C -0.401 176.172 176.600 -0.044 0.000 0.965 585 E CA -0.575 55.770 56.400 -0.092 0.000 0.789 585 E CB 0.943 30.600 29.700 -0.071 0.000 1.098 585 E HN 0.397 nan 8.360 nan 0.000 0.397 586 I N 3.447 123.995 120.570 -0.036 0.000 2.355 586 I HA 0.264 4.430 4.170 -0.005 0.000 0.288 586 I C -0.085 176.027 176.117 -0.007 0.000 0.999 586 I CA -0.454 60.842 61.300 -0.006 0.000 1.163 586 I CB 1.010 39.015 38.000 0.009 0.000 1.316 586 I HN 0.203 nan 8.210 nan 0.000 0.454 587 K N 5.394 125.793 120.400 -0.001 0.000 2.579 587 K HA 0.481 4.797 4.320 -0.005 0.000 0.225 587 K C 0.433 177.034 176.600 0.002 0.000 0.992 587 K CA -0.194 56.092 56.287 -0.003 0.000 1.018 587 K CB 1.674 34.170 32.500 -0.006 0.000 1.249 587 K HN 0.914 nan 8.250 nan 0.000 0.489 588 G N 3.292 112.094 108.800 0.004 0.000 2.574 588 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.301 588 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.301 588 G C 0.387 175.291 174.900 0.007 0.000 1.166 588 G CA 0.617 45.720 45.100 0.004 0.000 0.971 588 G HN 0.686 nan 8.290 nan 0.000 0.542 589 N N 1.395 120.097 118.700 0.002 0.000 2.270 589 N HA 0.152 4.889 4.740 -0.005 0.000 0.198 589 N C 0.337 175.847 175.510 0.001 0.000 1.117 589 N CA 0.643 53.691 53.050 -0.002 0.000 0.845 589 N CB 0.405 38.885 38.487 -0.012 0.000 0.980 589 N HN 0.673 nan 8.380 nan 0.000 0.486 590 Q N 0.820 120.624 119.800 0.008 0.000 2.322 590 Q HA 0.418 4.755 4.340 -0.005 0.000 0.265 590 Q C -0.649 175.365 176.000 0.023 0.000 0.985 590 Q CA -0.367 55.444 55.803 0.014 0.000 0.849 590 Q CB 2.386 31.130 28.738 0.009 0.000 1.274 590 Q HN 0.265 nan 8.270 nan 0.000 0.449 591 I N 1.637 122.233 120.570 0.042 0.000 2.362 591 I HA 0.277 4.444 4.170 -0.005 0.000 0.289 591 I C -0.079 176.068 176.117 0.051 0.000 0.994 591 I CA -0.344 60.989 61.300 0.054 0.000 1.158 591 I CB 1.868 39.929 38.000 0.102 0.000 1.315 591 I HN 0.292 nan 8.210 nan 0.000 0.451 592 T N 7.178 121.746 114.554 0.024 0.000 2.779 592 T HA 0.629 4.976 4.350 -0.005 0.000 0.280 592 T C -0.226 174.478 174.700 0.007 0.000 0.987 592 T CA -0.278 61.833 62.100 0.018 0.000 0.966 592 T CB 0.905 69.773 68.868 -0.001 0.000 0.933 592 T HN 0.255 nan 8.240 nan 0.000 0.442 593 I N 3.363 123.951 120.570 0.030 0.000 2.433 593 I HA 0.462 4.628 4.170 -0.005 0.000 0.292 593 I C -0.035 176.095 176.117 0.022 0.000 1.001 593 I CA -0.740 60.573 61.300 0.022 0.000 1.119 593 I CB 1.697 39.736 38.000 0.065 0.000 1.289 593 I HN 0.318 nan 8.210 nan 0.000 0.438 594 K N 5.662 126.061 120.400 -0.001 0.000 2.375 594 K HA 0.603 4.920 4.320 -0.005 0.000 0.249 594 K C -0.902 175.696 176.600 -0.003 0.000 0.942 594 K CA -1.080 55.208 56.287 0.002 0.000 0.806 594 K CB 2.377 34.871 32.500 -0.011 0.000 1.227 594 K HN 0.376 nan 8.250 nan 0.000 0.430 595 R N 1.315 121.812 120.500 -0.006 0.000 2.338 595 R HA 0.225 4.562 4.340 -0.005 0.000 0.317 595 R C 0.130 176.419 176.300 -0.019 0.000 0.968 595 R CA -0.161 55.929 56.100 -0.017 0.000 0.849 595 R CB 1.510 31.785 30.300 -0.042 0.000 1.128 595 R HN 0.896 nan 8.270 nan 0.000 0.448 596 T N -1.222 113.324 114.554 -0.013 0.000 3.144 596 T HA 0.318 4.665 4.350 -0.005 0.000 0.290 596 T C 0.207 174.903 174.700 -0.007 0.000 0.966 596 T CA -0.320 61.773 62.100 -0.012 0.000 0.907 596 T CB 0.526 69.387 68.868 -0.011 0.000 1.152 596 T HN 0.313 nan 8.240 nan 0.000 0.532 597 K N 1.098 121.495 120.400 -0.004 0.000 2.400 597 K HA 0.600 4.917 4.320 -0.005 0.000 0.246 597 K C -0.395 176.207 176.600 0.004 0.000 0.995 597 K CA -0.989 55.300 56.287 0.003 0.000 0.840 597 K CB 1.301 33.807 32.500 0.010 0.000 1.293 597 K HN 0.048 nan 8.250 nan 0.000 0.445 598 N N 0.235 118.941 118.700 0.010 0.000 2.741 598 N HA -0.244 4.492 4.740 -0.005 0.000 0.251 598 N C 0.477 175.994 175.510 0.013 0.000 1.112 598 N CA 0.751 53.810 53.050 0.015 0.000 0.750 598 N CB -1.057 37.444 38.487 0.024 0.000 1.119 598 N HN 1.001 nan 8.380 nan 0.000 0.561 599 G N -1.569 107.233 108.800 0.004 0.000 2.199 599 G HA2 -0.307 3.649 3.960 -0.005 0.000 0.254 599 G HA3 -0.307 3.649 3.960 -0.005 0.000 0.254 599 G C -0.366 174.522 174.900 -0.019 0.000 0.982 599 G CA 0.308 45.406 45.100 -0.002 0.000 0.632 599 G HN 0.484 nan 8.290 nan 0.000 0.529 600 D N 0.508 120.893 120.400 -0.025 0.000 2.350 600 D HA 0.522 5.158 4.640 -0.005 0.000 0.249 600 D C 1.232 177.492 176.300 -0.067 0.000 1.119 600 D CA 0.822 54.784 54.000 -0.063 0.000 0.886 600 D CB 1.425 42.187 40.800 -0.063 0.000 1.195 600 D HN 0.523 nan 8.370 nan 0.000 0.437 601 S N -0.129 115.510 115.700 -0.103 0.000 3.009 601 S HA 0.294 4.760 4.470 -0.005 0.000 0.254 601 S C 0.747 175.311 174.600 -0.060 0.000 1.004 601 S CA -0.654 57.505 58.200 -0.068 0.000 1.119 601 S CB 0.243 63.411 63.200 -0.054 0.000 1.075 601 S HN 0.405 nan 8.310 nan 0.000 0.618 602 G N 1.663 110.403 108.800 -0.100 0.000 2.606 602 G HA2 0.571 4.528 3.960 -0.005 0.000 0.252 602 G HA3 0.571 4.528 3.960 -0.005 0.000 0.252 602 G C -0.705 174.245 174.900 0.083 0.000 1.206 602 G CA -0.535 44.576 45.100 0.018 0.000 0.861 602 G HN 0.511 nan 8.290 nan 0.000 0.561 603 M N 0.398 120.095 119.600 0.162 0.000 2.470 603 M HA 0.659 5.135 4.480 -0.005 0.000 0.285 603 M C -2.072 174.289 176.300 0.101 0.000 1.213 603 M CA -0.861 54.497 55.300 0.098 0.000 0.901 603 M CB 2.401 35.044 32.600 0.071 0.000 1.718 603 M HN 0.489 nan 8.290 nan 0.000 0.469 604 L N 4.261 125.536 121.223 0.086 0.000 2.410 604 L HA 0.820 5.157 4.340 -0.005 0.000 0.270 604 L C -1.913 175.007 176.870 0.083 0.000 0.983 604 L CA -0.665 54.233 54.840 0.097 0.000 0.822 604 L CB 2.146 44.286 42.059 0.135 0.000 1.285 604 L HN 0.597 nan 8.230 nan 0.000 0.409 605 V N 3.713 123.672 119.914 0.076 0.000 2.443 605 V HA 0.400 4.517 4.120 -0.005 0.000 0.293 605 V C -0.713 175.427 176.094 0.077 0.000 1.021 605 V CA -0.643 61.696 62.300 0.065 0.000 0.848 605 V CB 1.728 33.574 31.823 0.038 0.000 0.998 605 V HN 0.768 nan 8.190 nan 0.000 0.424 606 N N 2.568 121.325 118.700 0.094 0.000 2.424 606 N HA 0.422 5.159 4.740 -0.005 0.000 0.271 606 N C -0.465 175.069 175.510 0.040 0.000 0.985 606 N CA -0.142 52.964 53.050 0.093 0.000 0.921 606 N CB 1.585 40.179 38.487 0.178 0.000 1.149 606 N HN 0.619 nan 8.380 nan 0.000 0.492 607 T N 2.476 117.037 114.554 0.012 0.000 2.733 607 T HA 0.489 4.836 4.350 -0.005 0.000 0.294 607 T C -0.033 174.636 174.700 -0.053 0.000 0.956 607 T CA -0.504 61.588 62.100 -0.013 0.000 0.987 607 T CB 0.677 69.540 68.868 -0.008 0.000 0.920 607 T HN 0.609 nan 8.240 nan 0.000 0.470 608 A N 4.358 127.138 122.820 -0.067 0.000 2.396 608 A HA 0.480 4.797 4.320 -0.005 0.000 0.279 608 A C 0.985 178.525 177.584 -0.073 0.000 1.165 608 A CA -0.399 51.571 52.037 -0.111 0.000 0.824 608 A CB -0.135 18.804 19.000 -0.100 0.000 1.100 608 A HN 0.983 nan 8.150 nan 0.000 0.516 609 L N 2.193 123.370 121.223 -0.076 0.000 2.269 609 L HA 0.286 4.622 4.340 -0.005 0.000 0.200 609 L C 0.056 176.901 176.870 -0.042 0.000 1.069 609 L CA 0.677 55.486 54.840 -0.051 0.000 0.804 609 L CB -0.081 41.950 42.059 -0.048 0.000 0.987 609 L HN 0.551 nan 8.230 nan 0.000 0.468 610 L N -0.428 120.772 121.223 -0.038 0.000 2.408 610 L HA 0.452 4.789 4.340 -0.005 0.000 0.268 610 L C -2.454 174.378 176.870 -0.065 0.000 0.986 610 L CA -1.997 52.824 54.840 -0.031 0.000 0.820 610 L CB 2.109 44.182 42.059 0.023 0.000 1.303 610 L HN -0.259 nan 8.230 nan 0.000 0.411 611 P HA 0.026 nan 4.420 nan 0.000 0.272 611 P C -1.282 175.988 177.300 -0.050 0.000 1.254 611 P CA -0.344 62.701 63.100 -0.091 0.000 0.795 611 P CB 0.305 31.933 31.700 -0.120 0.000 1.022 612 D N -0.854 119.523 120.400 -0.038 0.000 2.433 612 D HA 0.213 4.850 4.640 -0.005 0.000 0.255 612 D C 1.179 177.465 176.300 -0.022 0.000 1.226 612 D CA -0.486 53.498 54.000 -0.028 0.000 1.015 612 D CB -0.314 40.472 40.800 -0.023 0.000 1.091 612 D HN 0.272 nan 8.370 nan 0.000 0.527 613 A N 0.144 122.954 122.820 -0.017 0.000 1.948 613 A HA -0.053 4.263 4.320 -0.005 0.000 0.220 613 A C 2.130 179.709 177.584 -0.009 0.000 1.177 613 A CA 2.481 54.512 52.037 -0.011 0.000 0.636 613 A CB -1.375 17.620 19.000 -0.008 0.000 0.815 613 A HN 0.737 nan 8.150 nan 0.000 0.449 614 A N -1.368 121.445 122.820 -0.011 0.000 2.206 614 A HA 0.038 4.355 4.320 -0.005 0.000 0.211 614 A C 1.426 179.003 177.584 -0.012 0.000 1.158 614 A CA 1.440 53.471 52.037 -0.009 0.000 0.761 614 A CB -0.365 18.630 19.000 -0.009 0.000 0.801 614 A HN 0.496 nan 8.150 nan 0.000 0.473 615 N N -0.964 117.725 118.700 -0.018 0.000 2.305 615 N HA 0.104 4.841 4.740 -0.005 0.000 0.248 615 N C -0.806 174.689 175.510 -0.026 0.000 1.290 615 N CA 0.232 53.267 53.050 -0.025 0.000 0.873 615 N CB 0.574 39.040 38.487 -0.036 0.000 1.261 615 N HN 0.081 nan 8.380 nan 0.000 0.504 616 S N -0.168 115.525 115.700 -0.011 0.000 2.519 616 S HA 0.523 4.989 4.470 -0.005 0.000 0.309 616 S C -1.382 173.231 174.600 0.021 0.000 1.100 616 S CA -0.660 57.543 58.200 0.005 0.000 1.059 616 S CB 0.324 63.525 63.200 0.001 0.000 1.008 616 S HN 0.173 nan 8.310 nan 0.000 0.478 617 N N 4.222 122.946 118.700 0.040 0.000 2.407 617 N HA 0.483 5.220 4.740 -0.005 0.000 0.277 617 N C -1.174 174.385 175.510 0.083 0.000 0.995 617 N CA -0.276 52.805 53.050 0.051 0.000 0.903 617 N CB 1.344 39.857 38.487 0.044 0.000 1.218 617 N HN 0.618 nan 8.380 nan 0.000 0.487 618 I N 1.798 122.414 120.570 0.077 0.000 2.382 618 I HA 0.309 4.476 4.170 -0.005 0.000 0.285 618 I C 0.113 176.287 176.117 0.095 0.000 1.007 618 I CA -0.541 60.819 61.300 0.100 0.000 1.142 618 I CB 1.424 39.472 38.000 0.081 0.000 1.289 618 I HN 0.362 nan 8.210 nan 0.000 0.453 619 T N 1.242 115.868 114.554 0.120 0.000 2.906 619 T HA 0.702 5.049 4.350 -0.005 0.000 0.295 619 T C -0.303 174.472 174.700 0.125 0.000 1.075 619 T CA -0.892 61.271 62.100 0.105 0.000 1.005 619 T CB 1.915 70.842 68.868 0.097 0.000 1.136 619 T HN 0.477 nan 8.240 nan 0.000 0.498 620 S N 1.163 116.938 115.700 0.124 0.000 2.482 620 S HA 0.745 5.211 4.470 -0.005 0.000 0.303 620 S C -0.727 174.000 174.600 0.212 0.000 1.091 620 S CA -0.961 57.350 58.200 0.185 0.000 1.057 620 S CB 0.678 63.989 63.200 0.185 0.000 1.031 620 S HN 0.697 nan 8.310 nan 0.000 0.485 621 I N 1.582 122.255 120.570 0.173 0.000 2.474 621 I HA 0.953 5.120 4.170 -0.005 0.000 0.294 621 I C 0.765 176.804 176.117 -0.129 0.000 1.005 621 I CA -0.578 60.720 61.300 -0.003 0.000 1.113 621 I CB 0.591 38.528 38.000 -0.104 0.000 1.289 621 I HN 1.133 nan 8.210 nan 0.000 0.436 622 G N 2.115 110.527 108.800 -0.646 0.000 2.336 622 G HA2 0.637 4.594 3.960 -0.005 0.000 0.286 622 G HA3 0.637 4.594 3.960 -0.005 0.000 0.286 622 G C -0.473 173.399 174.900 -1.713 0.000 1.269 622 G CA 0.542 44.799 45.100 -1.405 0.000 0.873 622 G HN 1.365 nan 8.290 nan 0.000 0.494 623 G N -0.946 106.790 108.800 -1.773 0.000 2.760 623 G HA2 0.036 3.993 3.960 -0.005 0.000 0.246 623 G HA3 0.036 3.993 3.960 -0.005 0.000 0.246 623 G C -0.137 174.445 174.900 -0.531 0.000 1.359 623 G CA 0.101 44.706 45.100 -0.825 0.000 0.861 623 G HN 0.867 nan 8.290 nan 0.000 0.541 624 K N 0.876 121.089 120.400 -0.312 0.000 2.447 624 K HA 0.384 4.701 4.320 -0.005 0.000 0.281 624 K C 1.427 177.888 176.600 -0.231 0.000 1.031 624 K CA 1.485 57.628 56.287 -0.240 0.000 1.019 624 K CB 0.335 32.746 32.500 -0.147 0.000 0.918 624 K HN 2.166 nan 8.250 nan 0.000 0.476 625 G N 2.843 111.519 108.800 -0.208 0.000 2.213 625 G HA2 -0.213 3.743 3.960 -0.005 0.000 0.236 625 G HA3 -0.213 3.743 3.960 -0.005 0.000 0.236 625 G C 0.542 175.359 174.900 -0.138 0.000 0.991 625 G CA -0.138 44.878 45.100 -0.140 0.000 0.629 625 G HN 0.568 nan 8.290 nan 0.000 0.517 626 K N 0.456 120.690 120.400 -0.277 0.000 2.553 626 K HA 0.144 4.461 4.320 -0.005 0.000 0.205 626 K C 1.334 177.737 176.600 -0.328 0.000 1.168 626 K CA 0.705 56.824 56.287 -0.280 0.000 1.043 626 K CB 0.837 33.030 32.500 -0.512 0.000 0.967 626 K HN 0.466 nan 8.250 nan 0.000 0.585 627 D N 0.206 120.310 120.400 -0.493 0.000 2.219 627 D HA -0.151 4.486 4.640 -0.005 0.000 0.205 627 D C 0.618 176.450 176.300 -0.781 0.000 0.970 627 D CA 0.853 54.414 54.000 -0.731 0.000 0.851 627 D CB -0.299 39.914 40.800 -0.979 0.000 0.943 627 D HN 0.188 nan 8.370 nan 0.000 0.488 628 F N -0.140 119.639 119.950 -0.285 0.000 2.761 628 F HA 0.214 4.738 4.527 -0.005 0.000 0.367 628 F C 0.126 175.780 175.800 -0.243 0.000 1.386 628 F CA -1.436 56.164 58.000 -0.667 0.000 1.177 628 F CB 0.412 39.011 39.000 -0.668 0.000 1.092 628 F HN -0.084 nan 8.300 nan 0.000 0.517 629 W N 2.688 123.925 121.300 -0.106 0.000 2.266 629 W HA 0.504 5.161 4.660 -0.005 0.000 0.317 629 W C -1.342 175.198 176.519 0.035 0.000 1.310 629 W CA -0.231 57.073 57.345 -0.068 0.000 1.207 629 W CB 1.497 30.869 29.460 -0.147 0.000 1.199 629 W HN -0.265 nan 8.180 nan 0.000 0.544 630 V N 8.743 128.306 119.914 -0.584 0.000 2.443 630 V HA 0.092 4.209 4.120 -0.005 0.000 0.272 630 V C -0.366 175.468 176.094 -0.433 0.000 1.002 630 V CA -0.930 61.201 62.300 -0.281 0.000 0.840 630 V CB 0.014 31.942 31.823 0.174 0.000 1.042 630 V HN 0.511 nan 8.190 nan 0.000 0.446 631 F N 3.867 123.543 119.950 -0.457 0.000 2.642 631 F HA -0.148 4.376 4.527 -0.005 0.000 0.200 631 F C 1.531 177.119 175.800 -0.353 0.000 1.041 631 F CA 1.496 59.331 58.000 -0.274 0.000 0.851 631 F CB -1.089 37.832 39.000 -0.132 0.000 0.727 631 F HN 0.827 nan 8.300 nan 0.000 0.848 632 G N -1.152 107.300 108.800 -0.581 0.000 2.612 632 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.200 632 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.200 632 G C 0.045 174.368 174.900 -0.960 0.000 1.053 632 G CA -0.151 44.697 45.100 -0.421 0.000 0.707 632 G HN 0.568 nan 8.290 nan 0.000 0.497 633 T N 1.366 115.200 114.554 -1.200 0.000 2.876 633 T HA 0.565 4.912 4.350 -0.005 0.000 0.289 633 T C -0.801 173.284 174.700 -1.027 0.000 1.014 633 T CA -0.552 60.972 62.100 -0.960 0.000 0.986 633 T CB 2.018 70.461 68.868 -0.709 0.000 1.021 633 T HN 0.371 nan 8.240 nan 0.000 0.458 634 N N 1.772 120.156 118.700 -0.526 0.000 2.425 634 N HA 0.198 4.935 4.740 -0.005 0.000 0.268 634 N C -1.162 174.166 175.510 -0.302 0.000 0.991 634 N CA -0.349 52.593 53.050 -0.180 0.000 0.931 634 N CB 0.690 39.279 38.487 0.170 0.000 1.130 634 N HN 0.582 nan 8.380 nan 0.000 0.493 635 Y N 2.385 122.731 120.300 0.077 0.000 2.724 635 Y HA 0.099 4.646 4.550 -0.005 0.000 0.332 635 Y C 0.712 176.765 175.900 0.255 0.000 1.276 635 Y CA -0.482 57.688 58.100 0.117 0.000 1.597 635 Y CB -0.021 38.479 38.460 0.066 0.000 1.584 635 Y HN 0.310 nan 8.280 nan 0.000 0.478 636 T N 1.828 116.529 114.554 0.246 0.000 2.905 636 T HA -0.106 4.241 4.350 -0.005 0.000 0.299 636 T C 0.356 175.143 174.700 0.144 0.000 1.024 636 T CA 0.346 62.581 62.100 0.226 0.000 1.151 636 T CB -0.041 68.876 68.868 0.081 0.000 0.987 636 T HN 0.456 nan 8.240 nan 0.000 0.535 637 N N 2.603 121.387 118.700 0.139 0.000 2.710 637 N HA 0.127 4.864 4.740 -0.005 0.000 0.244 637 N C -1.491 174.018 175.510 -0.001 0.000 1.321 637 N CA -0.499 52.448 53.050 -0.171 0.000 0.758 637 N CB 0.665 38.531 38.487 -1.036 0.000 1.284 637 N HN 0.434 nan 8.380 nan 0.000 0.530 638 D N 1.454 121.856 120.400 0.004 0.000 2.341 638 D HA 0.251 4.888 4.640 -0.005 0.000 0.245 638 D C -2.187 174.110 176.300 -0.004 0.000 1.106 638 D CA -0.967 53.039 54.000 0.010 0.000 0.905 638 D CB 0.963 41.761 40.800 -0.003 0.000 1.202 638 D HN 0.307 nan 8.370 nan 0.000 0.426 639 P HA 0.028 nan 4.420 nan 0.000 0.269 639 P C -0.155 177.150 177.300 0.009 0.000 1.209 639 P CA -0.004 63.110 63.100 0.023 0.000 0.776 639 P CB 0.685 32.411 31.700 0.045 0.000 0.876 640 K N 3.527 123.932 120.400 0.008 0.000 2.202 640 K HA 0.243 4.559 4.320 -0.005 0.000 0.264 640 K C -2.177 174.432 176.600 0.015 0.000 1.010 640 K CA -1.672 54.618 56.287 0.006 0.000 0.940 640 K CB -0.613 31.888 32.500 0.002 0.000 0.983 640 K HN 0.333 nan 8.250 nan 0.000 0.475 641 P HA -0.126 nan 4.420 nan 0.000 0.257 641 P C 0.365 177.677 177.300 0.020 0.000 1.162 641 P CA 1.168 64.276 63.100 0.014 0.000 0.762 641 P CB 0.145 31.851 31.700 0.009 0.000 0.753 642 G N 1.936 110.750 108.800 0.023 0.000 2.179 642 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.257 642 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.257 642 G C 0.214 175.136 174.900 0.036 0.000 1.010 642 G CA 0.391 45.507 45.100 0.027 0.000 0.736 642 G HN 0.809 nan 8.290 nan 0.000 0.513 643 T N -3.333 111.247 114.554 0.043 0.000 2.924 643 T HA 0.559 4.906 4.350 -0.005 0.000 0.291 643 T C -0.063 174.685 174.700 0.081 0.000 1.045 643 T CA 0.431 62.567 62.100 0.060 0.000 1.015 643 T CB 2.253 71.155 68.868 0.056 0.000 1.103 643 T HN 0.925 nan 8.240 nan 0.000 0.496 644 D N 0.832 121.303 120.400 0.119 0.000 2.803 644 D HA -0.130 4.507 4.640 -0.005 0.000 0.233 644 D C 0.682 177.034 176.300 0.087 0.000 1.182 644 D CA 0.608 54.697 54.000 0.149 0.000 0.726 644 D CB -0.845 40.076 40.800 0.200 0.000 0.987 644 D HN 0.719 nan 8.370 nan 0.000 0.412 645 E N 0.024 120.266 120.200 0.071 0.000 2.204 645 E HA -0.013 4.334 4.350 -0.005 0.000 0.195 645 E C 2.025 178.649 176.600 0.040 0.000 0.990 645 E CA 1.481 57.910 56.400 0.048 0.000 0.821 645 E CB -0.126 29.600 29.700 0.043 0.000 0.750 645 E HN 0.541 nan 8.360 nan 0.000 0.477 646 A N 0.060 122.905 122.820 0.042 0.000 2.308 646 A HA 0.239 4.556 4.320 -0.005 0.000 0.217 646 A C 0.739 178.327 177.584 0.007 0.000 1.216 646 A CA -0.268 51.784 52.037 0.026 0.000 0.864 646 A CB -0.094 18.924 19.000 0.031 0.000 0.902 646 A HN 0.200 nan 8.150 nan 0.000 0.499 647 L N -0.162 121.067 121.223 0.009 0.000 3.739 647 L HA -0.232 4.105 4.340 -0.005 0.000 0.442 647 L C 0.834 177.663 176.870 -0.068 0.000 1.241 647 L CA 1.148 55.986 54.840 -0.004 0.000 0.819 647 L CB -1.791 40.274 42.059 0.010 0.000 1.679 647 L HN 0.623 nan 8.230 nan 0.000 0.889 648 E N -0.280 119.794 120.200 -0.209 0.000 2.478 648 E HA -0.161 4.186 4.350 -0.005 0.000 0.198 648 E C 1.752 178.022 176.600 -0.550 0.000 1.046 648 E CA 0.742 56.885 56.400 -0.428 0.000 0.870 648 E CB -0.019 29.289 29.700 -0.653 0.000 0.818 648 E HN 0.762 nan 8.360 nan 0.000 0.527 649 R N 0.980 121.308 120.500 -0.287 0.000 2.193 649 R HA -0.012 4.325 4.340 -0.005 0.000 0.229 649 R C 0.951 177.397 176.300 0.244 0.000 1.110 649 R CA 1.005 57.182 56.100 0.128 0.000 0.988 649 R CB -0.506 29.996 30.300 0.336 0.000 0.871 649 R HN 0.036 nan 8.270 nan 0.000 0.458 650 G N 0.550 109.409 108.800 0.098 0.000 2.707 650 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.686 650 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.686 650 G C -0.331 174.562 174.900 -0.011 0.000 1.315 650 G CA 0.058 45.227 45.100 0.114 0.000 0.832 650 G HN 0.299 nan 8.290 nan 0.000 0.573 651 E N -1.387 118.811 120.200 -0.004 0.000 2.633 651 E HA 0.249 4.596 4.350 -0.005 0.000 0.214 651 E C -0.216 176.123 176.600 -0.435 0.000 0.898 651 E CA -0.279 55.961 56.400 -0.267 0.000 1.422 651 E CB 0.668 30.261 29.700 -0.178 0.000 1.398 651 E HN 0.505 nan 8.360 nan 0.000 0.752 652 W N 0.969 122.266 121.300 -0.005 0.000 2.962 652 W HA 0.497 5.154 4.660 -0.006 0.000 0.341 652 W C -0.649 175.881 176.519 0.017 0.000 1.155 652 W CA -0.772 56.570 57.345 -0.005 0.000 1.165 652 W CB 1.351 30.804 29.460 -0.011 0.000 1.435 652 W HN -0.162 nan 8.180 nan 0.000 0.546 653 R N -0.108 120.526 120.500 0.223 0.000 2.643 653 R HA 0.825 5.162 4.340 -0.005 0.000 0.269 653 R C -2.172 174.169 176.300 0.067 0.000 1.037 653 R CA -0.884 55.204 56.100 -0.020 0.000 0.894 653 R CB 1.364 31.408 30.300 -0.427 0.000 1.238 653 R HN 0.260 nan 8.270 nan 0.000 0.459 654 V N 1.685 121.628 119.914 0.049 0.000 2.532 654 V HA 0.361 4.478 4.120 -0.005 0.000 0.295 654 V C -0.236 175.949 176.094 0.152 0.000 1.041 654 V CA -0.584 61.796 62.300 0.133 0.000 0.926 654 V CB 1.626 33.565 31.823 0.194 0.000 0.992 654 V HN 0.768 nan 8.190 nan 0.000 0.457 655 E N 4.282 124.604 120.200 0.204 0.000 2.165 655 E HA 0.553 4.900 4.350 -0.005 0.000 0.266 655 E C -1.189 175.595 176.600 0.307 0.000 0.889 655 E CA -0.412 56.160 56.400 0.287 0.000 0.756 655 E CB 2.265 32.166 29.700 0.335 0.000 1.131 655 E HN 0.529 nan 8.360 nan 0.000 0.411 656 I N 2.393 123.189 120.570 0.377 0.000 2.339 656 I HA 0.304 4.470 4.170 -0.005 0.000 0.290 656 I C -0.001 176.313 176.117 0.327 0.000 0.994 656 I CA -0.376 61.113 61.300 0.315 0.000 1.191 656 I CB 1.843 40.016 38.000 0.288 0.000 1.343 656 I HN 0.368 nan 8.210 nan 0.000 0.458 657 T N 6.832 121.507 114.554 0.200 0.000 2.909 657 T HA 0.512 4.859 4.350 -0.005 0.000 0.299 657 T C -2.750 171.975 174.700 0.041 0.000 1.073 657 T CA -1.936 60.215 62.100 0.085 0.000 0.999 657 T CB 2.079 70.866 68.868 -0.136 0.000 1.098 657 T HN 0.160 nan 8.240 nan 0.000 0.477 658 P HA 0.302 nan 4.420 nan 0.000 0.271 658 P C 0.292 177.570 177.300 -0.037 0.000 1.218 658 P CA -0.239 62.828 63.100 -0.054 0.000 0.780 658 P CB 0.567 32.209 31.700 -0.097 0.000 0.901 659 K N 0.995 121.378 120.400 -0.028 0.000 2.167 659 K HA -0.012 4.305 4.320 -0.005 0.000 0.203 659 K C 0.382 176.970 176.600 -0.021 0.000 1.052 659 K CA 1.168 57.445 56.287 -0.017 0.000 0.956 659 K CB 0.059 32.552 32.500 -0.011 0.000 0.735 659 K HN 0.435 nan 8.250 nan 0.000 0.451 660 K N 0.807 121.189 120.400 -0.030 0.000 2.182 660 K HA 0.362 4.679 4.320 -0.005 0.000 0.262 660 K C -0.931 175.647 176.600 -0.037 0.000 0.957 660 K CA -0.517 55.752 56.287 -0.029 0.000 0.842 660 K CB 1.991 34.474 32.500 -0.028 0.000 1.099 660 K HN -0.052 nan 8.250 nan 0.000 0.438 661 A N 2.009 124.810 122.820 -0.032 0.000 2.444 661 A HA 0.522 4.839 4.320 -0.005 0.000 0.273 661 A C -0.379 177.176 177.584 -0.049 0.000 1.136 661 A CA -0.052 51.962 52.037 -0.038 0.000 0.799 661 A CB -0.035 18.945 19.000 -0.033 0.000 1.081 661 A HN 0.757 nan 8.150 nan 0.000 0.509 662 A N 1.572 124.357 122.820 -0.059 0.000 2.587 662 A HA 0.750 5.067 4.320 -0.005 0.000 0.293 662 A C 0.746 178.284 177.584 -0.077 0.000 1.087 662 A CA 0.039 52.037 52.037 -0.064 0.000 0.692 662 A CB 0.546 19.511 19.000 -0.059 0.000 1.291 662 A HN 1.852 nan 8.150 nan 0.000 0.407 663 A N 0.111 122.884 122.820 -0.079 0.000 1.854 663 A HA 0.148 4.465 4.320 -0.005 0.000 0.214 663 A C 0.920 178.444 177.584 -0.101 0.000 1.192 663 A CA 1.638 53.624 52.037 -0.085 0.000 0.611 663 A CB -0.351 18.602 19.000 -0.077 0.000 0.832 663 A HN 0.804 nan 8.150 nan 0.000 0.442 664 E N 0.678 120.812 120.200 -0.110 0.000 2.174 664 E HA 0.359 4.706 4.350 -0.005 0.000 0.282 664 E C -1.480 174.987 176.600 -0.221 0.000 0.992 664 E CA -0.527 55.765 56.400 -0.179 0.000 0.803 664 E CB 0.533 30.157 29.700 -0.126 0.000 1.090 664 E HN 0.379 nan 8.360 nan 0.000 0.396 665 D N 2.605 122.781 120.400 -0.374 0.000 2.581 665 D HA 0.313 4.949 4.640 -0.005 0.000 0.232 665 D C -1.404 174.511 176.300 -0.640 0.000 1.143 665 D CA -0.353 53.420 54.000 -0.378 0.000 0.881 665 D CB 1.351 41.953 40.800 -0.331 0.000 1.500 665 D HN 0.374 nan 8.370 nan 0.000 0.458 666 Y N 0.127 120.240 120.300 -0.311 0.000 2.442 666 Y HA 0.400 4.946 4.550 -0.006 0.000 0.344 666 Y C -0.700 174.964 175.900 -0.392 0.000 0.976 666 Y CA -0.826 57.091 58.100 -0.305 0.000 1.040 666 Y CB 1.658 40.028 38.460 -0.150 0.000 1.228 666 Y HN 0.212 nan 8.280 nan 0.000 0.451 667 Y N 3.146 123.423 120.300 -0.038 0.000 2.377 667 Y HA 0.609 5.156 4.550 -0.006 0.000 0.339 667 Y C -0.873 174.999 175.900 -0.047 0.000 1.011 667 Y CA -0.974 57.070 58.100 -0.093 0.000 1.093 667 Y CB 1.787 40.166 38.460 -0.134 0.000 1.201 667 Y HN 0.427 nan 8.280 nan 0.000 0.455 668 L N 5.215 126.486 121.223 0.081 0.000 2.446 668 L HA 0.536 4.873 4.340 -0.005 0.000 0.268 668 L C -1.633 175.187 176.870 -0.084 0.000 0.975 668 L CA -0.554 54.325 54.840 0.065 0.000 0.848 668 L CB 0.934 43.050 42.059 0.095 0.000 1.225 668 L HN 0.625 nan 8.230 nan 0.000 0.410 669 N N 3.987 122.624 118.700 -0.106 0.000 2.249 669 N HA 0.583 5.319 4.740 -0.005 0.000 0.296 669 N C -1.542 173.946 175.510 -0.038 0.000 1.051 669 N CA -0.385 52.568 53.050 -0.161 0.000 0.815 669 N CB 3.060 41.314 38.487 -0.388 0.000 1.487 669 N HN 0.284 nan 8.380 nan 0.000 0.475 670 V N 3.417 123.316 119.914 -0.026 0.000 2.349 670 V HA 0.462 4.579 4.120 -0.005 0.000 0.284 670 V C 0.202 176.311 176.094 0.026 0.000 1.014 670 V CA -0.596 61.706 62.300 0.004 0.000 0.826 670 V CB 1.046 32.864 31.823 -0.008 0.000 1.009 670 V HN 0.528 nan 8.190 nan 0.000 0.431 671 I N 4.641 125.235 120.570 0.041 0.000 2.331 671 I HA 0.419 4.586 4.170 -0.005 0.000 0.292 671 I C 0.195 176.333 176.117 0.035 0.000 0.998 671 I CA -0.158 61.182 61.300 0.068 0.000 1.267 671 I CB 1.385 39.448 38.000 0.105 0.000 1.386 671 I HN 0.579 nan 8.210 nan 0.000 0.476 672 Q N 5.994 125.817 119.800 0.038 0.000 2.301 672 Q HA 0.659 4.995 4.340 -0.005 0.000 0.267 672 Q C -1.094 174.911 176.000 0.008 0.000 1.035 672 Q CA -0.842 54.969 55.803 0.013 0.000 0.856 672 Q CB 3.150 31.905 28.738 0.028 0.000 1.337 672 Q HN 0.467 nan 8.270 nan 0.000 0.450 673 I N 1.046 121.589 120.570 -0.046 0.000 2.533 673 I HA 0.817 4.983 4.170 -0.005 0.000 0.290 673 I C -0.586 175.403 176.117 -0.213 0.000 1.056 673 I CA -0.546 60.695 61.300 -0.098 0.000 1.057 673 I CB 1.460 39.382 38.000 -0.129 0.000 1.240 673 I HN 0.759 nan 8.210 nan 0.000 0.423 674 A N 4.449 127.187 122.820 -0.136 0.000 2.536 674 A HA 0.580 4.896 4.320 -0.005 0.000 0.293 674 A C -1.542 176.177 177.584 0.224 0.000 1.119 674 A CA -0.720 51.280 52.037 -0.062 0.000 0.654 674 A CB 1.035 20.020 19.000 -0.025 0.000 1.291 674 A HN 0.562 nan 8.150 nan 0.000 0.439 675 D N 1.305 121.860 120.400 0.258 0.000 2.399 675 D HA 0.159 4.796 4.640 -0.005 0.000 0.241 675 D C 1.051 177.415 176.300 0.107 0.000 1.133 675 D CA 0.333 54.460 54.000 0.212 0.000 0.890 675 D CB 0.559 41.441 40.800 0.136 0.000 1.201 675 D HN 0.602 nan 8.370 nan 0.000 0.432 676 N N -0.455 118.288 118.700 0.071 0.000 2.609 676 N HA -0.152 4.584 4.740 -0.005 0.000 0.190 676 N C 0.878 176.402 175.510 0.023 0.000 1.157 676 N CA 0.893 53.966 53.050 0.038 0.000 0.918 676 N CB -0.449 38.050 38.487 0.019 0.000 0.978 676 N HN 0.383 nan 8.380 nan 0.000 0.448 677 T N -4.999 109.572 114.554 0.027 0.000 3.044 677 T HA 0.063 4.409 4.350 -0.005 0.000 0.250 677 T C 0.686 175.393 174.700 0.012 0.000 1.081 677 T CA -0.263 61.847 62.100 0.016 0.000 1.040 677 T CB -0.086 68.791 68.868 0.016 0.000 0.962 677 T HN 0.065 nan 8.240 nan 0.000 0.506 678 Q N 1.915 121.725 119.800 0.017 0.000 2.263 678 Q HA 0.207 4.544 4.340 -0.005 0.000 0.270 678 Q C 1.042 177.036 176.000 -0.010 0.000 1.104 678 Q CA 0.270 56.074 55.803 0.001 0.000 0.909 678 Q CB 0.749 29.486 28.738 -0.000 0.000 1.214 678 Q HN 0.493 nan 8.270 nan 0.000 0.400 679 Q N 2.325 122.115 119.800 -0.017 0.000 2.123 679 Q HA 0.076 4.413 4.340 -0.005 0.000 0.196 679 Q C -0.023 175.960 176.000 -0.028 0.000 0.958 679 Q CA 0.699 56.492 55.803 -0.018 0.000 0.841 679 Q CB 0.417 29.146 28.738 -0.015 0.000 0.915 679 Q HN 0.261 nan 8.270 nan 0.000 0.455 680 K N 1.148 121.523 120.400 -0.043 0.000 2.265 680 K HA 0.361 4.678 4.320 -0.005 0.000 0.267 680 K C -1.001 175.537 176.600 -0.102 0.000 0.994 680 K CA -0.186 56.065 56.287 -0.060 0.000 0.860 680 K CB 0.819 33.285 32.500 -0.058 0.000 1.099 680 K HN 0.031 nan 8.250 nan 0.000 0.448 681 L N 1.919 123.085 121.223 -0.095 0.000 2.578 681 L HA 0.380 4.717 4.340 -0.005 0.000 0.259 681 L C 0.576 177.350 176.870 -0.161 0.000 1.082 681 L CA -1.084 53.675 54.840 -0.135 0.000 0.843 681 L CB 0.460 42.491 42.059 -0.047 0.000 1.535 681 L HN 0.488 nan 8.230 nan 0.000 0.510 682 H N 1.028 120.087 119.070 -0.018 0.000 2.722 682 H HA 0.075 4.628 4.556 -0.005 0.000 0.328 682 H C -0.463 174.858 175.328 -0.011 0.000 1.067 682 H CA -0.083 55.956 56.048 -0.016 0.000 1.447 682 H CB 0.942 30.689 29.762 -0.024 0.000 1.469 682 H HN 0.435 nan 8.280 nan 0.000 0.544 683 E N 2.963 123.236 120.200 0.121 0.000 2.376 683 E HA 0.125 4.472 4.350 -0.005 0.000 0.266 683 E C -0.812 175.821 176.600 0.056 0.000 1.009 683 E CA -0.400 56.040 56.400 0.066 0.000 0.902 683 E CB 0.590 30.322 29.700 0.053 0.000 0.972 683 E HN 0.217 nan 8.360 nan 0.000 0.439 684 V N 5.581 125.511 119.914 0.028 0.000 2.427 684 V HA 0.302 4.418 4.120 -0.005 0.000 0.286 684 V C -0.075 176.012 176.094 -0.012 0.000 1.034 684 V CA -0.511 61.791 62.300 0.003 0.000 0.893 684 V CB 1.479 33.301 31.823 -0.003 0.000 0.982 684 V HN 0.626 nan 8.190 nan 0.000 0.452 685 K N 3.801 124.181 120.400 -0.032 0.000 2.345 685 K HA 0.528 4.844 4.320 -0.005 0.000 0.255 685 K C -0.455 176.104 176.600 -0.068 0.000 0.934 685 K CA -0.827 55.435 56.287 -0.043 0.000 0.801 685 K CB 2.574 35.046 32.500 -0.046 0.000 1.137 685 K HN 0.564 nan 8.250 nan 0.000 0.424 686 R N 3.517 123.979 120.500 -0.062 0.000 2.390 686 R HA 0.284 4.621 4.340 -0.005 0.000 0.291 686 R C -0.606 175.637 176.300 -0.094 0.000 1.070 686 R CA -0.276 55.775 56.100 -0.081 0.000 1.014 686 R CB 0.482 30.742 30.300 -0.066 0.000 1.007 686 R HN 0.574 nan 8.270 nan 0.000 0.466 687 I N 4.502 124.987 120.570 -0.142 0.000 2.307 687 I HA 0.142 4.309 4.170 -0.005 0.000 0.289 687 I C -0.659 175.375 176.117 -0.138 0.000 1.021 687 I CA -0.467 60.741 61.300 -0.153 0.000 1.224 687 I CB 1.516 39.344 38.000 -0.287 0.000 1.376 687 I HN 0.465 nan 8.210 nan 0.000 0.470 688 D N 6.507 126.871 120.400 -0.061 0.000 2.454 688 D HA 0.425 5.061 4.640 -0.005 0.000 0.225 688 D C 0.270 176.588 176.300 0.030 0.000 1.081 688 D CA 0.061 54.038 54.000 -0.037 0.000 0.864 688 D CB 2.021 42.806 40.800 -0.024 0.000 1.040 688 D HN 0.673 nan 8.370 nan 0.000 0.517 689 G N 0.538 109.367 108.800 0.049 0.000 3.107 689 G HA2 0.271 4.228 3.960 -0.005 0.000 0.232 689 G HA3 0.271 4.228 3.960 -0.005 0.000 0.232 689 G C -0.831 174.163 174.900 0.156 0.000 1.339 689 G CA -0.550 44.657 45.100 0.179 0.000 1.033 689 G HN 0.247 nan 8.290 nan 0.000 0.567 690 D N -0.332 120.212 120.400 0.239 0.000 2.352 690 D HA 0.278 4.915 4.640 -0.005 0.000 0.245 690 D C 0.639 177.075 176.300 0.227 0.000 1.224 690 D CA -0.033 54.092 54.000 0.207 0.000 0.879 690 D CB 0.228 41.161 40.800 0.222 0.000 1.057 690 D HN 0.482 nan 8.370 nan 0.000 0.491 691 K N 0.531 121.000 120.400 0.115 0.000 3.547 691 K HA -0.175 4.142 4.320 -0.005 0.000 0.309 691 K C -0.215 176.350 176.600 -0.057 0.000 1.324 691 K CA 1.227 57.545 56.287 0.052 0.000 0.988 691 K CB -1.854 30.710 32.500 0.107 0.000 1.261 691 K HN 0.397 nan 8.250 nan 0.000 0.444 692 V N -3.247 116.637 119.914 -0.051 0.000 3.007 692 V HA 0.864 4.981 4.120 -0.005 0.000 0.311 692 V C -0.442 175.534 176.094 -0.198 0.000 1.120 692 V CA -0.901 61.285 62.300 -0.189 0.000 0.980 692 V CB 2.361 34.006 31.823 -0.297 0.000 1.033 692 V HN -0.083 nan 8.190 nan 0.000 0.429 693 V N 2.081 121.819 119.914 -0.293 0.000 2.823 693 V HA 1.064 5.181 4.120 -0.005 0.000 0.312 693 V C 0.365 176.252 176.094 -0.347 0.000 1.072 693 V CA 0.708 62.828 62.300 -0.301 0.000 0.937 693 V CB 1.801 33.435 31.823 -0.314 0.000 1.013 693 V HN 1.716 nan 8.190 nan 0.000 0.430 694 G N 3.349 111.966 108.800 -0.304 0.000 2.634 694 G HA2 0.638 4.595 3.960 -0.005 0.000 0.309 694 G HA3 0.638 4.595 3.960 -0.005 0.000 0.309 694 G C -1.983 172.785 174.900 -0.219 0.000 1.299 694 G CA -0.256 44.661 45.100 -0.304 0.000 0.798 694 G HN 0.942 nan 8.290 nan 0.000 0.490 695 V N 0.118 119.893 119.914 -0.232 0.000 2.760 695 V HA 0.671 4.787 4.120 -0.005 0.000 0.309 695 V C -0.685 175.280 176.094 -0.215 0.000 1.077 695 V CA -0.624 61.577 62.300 -0.165 0.000 0.910 695 V CB 1.788 33.559 31.823 -0.087 0.000 1.008 695 V HN 0.877 nan 8.190 nan 0.000 0.424 696 Q N 4.906 124.603 119.800 -0.171 0.000 2.310 696 Q HA 0.843 5.179 4.340 -0.005 0.000 0.270 696 Q C -1.663 174.282 176.000 -0.091 0.000 1.025 696 Q CA -0.613 55.086 55.803 -0.173 0.000 0.772 696 Q CB 2.133 30.747 28.738 -0.206 0.000 1.253 696 Q HN 0.841 nan 8.270 nan 0.000 0.450 697 L N 1.472 122.645 121.223 -0.085 0.000 2.518 697 L HA 0.967 5.304 4.340 -0.005 0.000 0.257 697 L C -0.018 176.756 176.870 -0.160 0.000 0.980 697 L CA -0.262 54.534 54.840 -0.074 0.000 0.837 697 L CB 1.448 43.461 42.059 -0.077 0.000 1.410 697 L HN 0.836 nan 8.230 nan 0.000 0.410 698 A N 2.521 125.184 122.820 -0.261 0.000 5.308 698 A HA -0.321 3.996 4.320 -0.005 0.000 0.321 698 A C 0.645 178.120 177.584 -0.183 0.000 1.849 698 A CA 1.716 53.465 52.037 -0.481 0.000 0.713 698 A CB -2.032 16.394 19.000 -0.956 0.000 1.360 698 A HN 1.507 nan 8.150 nan 0.000 0.384 699 D N -0.074 120.194 120.400 -0.219 0.000 2.643 699 D HA 0.348 4.984 4.640 -0.005 0.000 0.244 699 D C 0.093 176.366 176.300 -0.046 0.000 1.257 699 D CA -0.234 53.630 54.000 -0.227 0.000 0.831 699 D CB 0.018 40.637 40.800 -0.302 0.000 1.043 699 D HN 0.468 nan 8.370 nan 0.000 0.488 700 R N 0.685 121.167 120.500 -0.029 0.000 2.599 700 R HA 0.545 4.881 4.340 -0.005 0.000 0.295 700 R C -0.366 175.800 176.300 -0.223 0.000 0.963 700 R CA -0.718 55.310 56.100 -0.121 0.000 0.883 700 R CB 2.037 32.254 30.300 -0.139 0.000 1.171 700 R HN 0.110 nan 8.270 nan 0.000 0.450 701 I N 2.532 122.847 120.570 -0.425 0.000 2.465 701 I HA 0.450 4.617 4.170 -0.005 0.000 0.291 701 I C -0.412 175.416 176.117 -0.482 0.000 1.014 701 I CA -0.949 60.018 61.300 -0.556 0.000 1.093 701 I CB 2.068 39.478 38.000 -0.985 0.000 1.267 701 I HN 0.147 nan 8.210 nan 0.000 0.431 702 V N 4.669 124.308 119.914 -0.459 0.000 2.686 702 V HA 0.576 4.693 4.120 -0.005 0.000 0.306 702 V C -0.072 175.607 176.094 -0.691 0.000 1.065 702 V CA -0.438 61.537 62.300 -0.543 0.000 0.894 702 V CB 2.492 34.060 31.823 -0.426 0.000 1.004 702 V HN 0.935 nan 8.190 nan 0.000 0.424 703 T N 1.271 115.290 114.554 -0.892 0.000 2.907 703 T HA 0.879 5.226 4.350 -0.005 0.000 0.292 703 T C -1.092 172.901 174.700 -1.178 0.000 1.043 703 T CA -0.561 61.000 62.100 -0.898 0.000 1.003 703 T CB 1.957 70.367 68.868 -0.763 0.000 1.084 703 T HN 0.195 nan 8.240 nan 0.000 0.483 704 F N 0.190 119.809 119.950 -0.553 0.000 2.603 704 F HA 0.665 5.189 4.527 -0.006 0.000 0.317 704 F C 0.813 176.355 175.800 -0.431 0.000 1.066 704 F CA -1.218 56.497 58.000 -0.476 0.000 0.941 704 F CB 2.021 40.629 39.000 -0.654 0.000 1.291 704 F HN 0.726 nan 8.300 nan 0.000 0.472 705 S N 1.098 116.754 115.700 -0.073 0.000 2.546 705 S HA 0.013 4.480 4.470 -0.005 0.000 0.290 705 S C 1.247 175.849 174.600 0.003 0.000 1.290 705 S CA -0.274 57.880 58.200 -0.077 0.000 1.069 705 S CB 0.566 63.770 63.200 0.008 0.000 0.846 705 S HN 0.781 nan 8.310 nan 0.000 0.495 706 K N 2.126 122.478 120.400 -0.080 0.000 2.209 706 K HA -0.086 4.230 4.320 -0.005 0.000 0.204 706 K C 1.574 178.094 176.600 -0.133 0.000 1.048 706 K CA 1.728 57.941 56.287 -0.123 0.000 0.940 706 K CB -0.202 32.224 32.500 -0.123 0.000 0.729 706 K HN 0.862 nan 8.250 nan 0.000 0.451 707 T N -3.347 111.226 114.554 0.032 0.000 3.092 707 T HA 0.102 4.448 4.350 -0.005 0.000 0.258 707 T C 0.450 175.317 174.700 0.279 0.000 1.031 707 T CA 0.200 62.404 62.100 0.172 0.000 0.925 707 T CB 0.440 69.396 68.868 0.147 0.000 1.036 707 T HN 0.068 nan 8.240 nan 0.000 0.544 708 S N 0.101 115.985 115.700 0.307 0.000 3.641 708 S HA -0.171 4.296 4.470 -0.005 0.000 0.346 708 S C -0.101 174.618 174.600 0.197 0.000 1.074 708 S CA 0.934 59.329 58.200 0.325 0.000 1.026 708 S CB -1.348 62.009 63.200 0.263 0.000 0.908 708 S HN 0.890 nan 8.310 nan 0.000 0.479 709 E N -0.187 120.102 120.200 0.148 0.000 2.355 709 E HA 0.620 4.967 4.350 -0.005 0.000 0.261 709 E C -0.201 176.454 176.600 0.091 0.000 0.943 709 E CA -0.439 56.027 56.400 0.111 0.000 0.806 709 E CB 1.342 31.099 29.700 0.095 0.000 1.286 709 E HN 0.204 nan 8.360 nan 0.000 0.424 710 T N 0.902 115.510 114.554 0.090 0.000 2.853 710 T HA 0.178 4.524 4.350 -0.005 0.000 0.298 710 T C -0.498 174.258 174.700 0.093 0.000 0.978 710 T CA -0.278 61.879 62.100 0.094 0.000 1.152 710 T CB 0.153 69.084 68.868 0.105 0.000 0.914 710 T HN 0.152 nan 8.240 nan 0.000 0.539 711 V N 5.278 125.245 119.914 0.088 0.000 2.408 711 V HA 0.195 4.312 4.120 -0.005 0.000 0.267 711 V C 0.710 176.979 176.094 0.292 0.000 1.047 711 V CA -0.422 61.954 62.300 0.126 0.000 0.937 711 V CB 0.743 32.544 31.823 -0.038 0.000 0.999 711 V HN 0.980 nan 8.190 nan 0.000 0.472 712 D N 3.275 123.806 120.400 0.218 0.000 2.535 712 D HA 0.188 4.824 4.640 -0.005 0.000 0.229 712 D C 0.435 176.794 176.300 0.098 0.000 1.238 712 D CA -0.394 53.698 54.000 0.154 0.000 0.824 712 D CB 0.549 41.404 40.800 0.092 0.000 1.045 712 D HN 0.266 nan 8.370 nan 0.000 0.500 713 R N 0.374 120.992 120.500 0.196 0.000 2.808 713 R HA 0.524 4.860 4.340 -0.005 0.000 0.272 713 R C -2.869 173.623 176.300 0.319 0.000 0.995 713 R CA -2.126 54.073 56.100 0.164 0.000 0.917 713 R CB 0.446 30.830 30.300 0.141 0.000 1.217 713 R HN -0.094 nan 8.270 nan 0.000 0.471 714 P HA 0.012 nan 4.420 nan 0.000 0.264 714 P C -0.795 176.764 177.300 0.431 0.000 1.179 714 P CA 0.492 63.771 63.100 0.298 0.000 0.763 714 P CB 0.178 31.962 31.700 0.140 0.000 0.806 715 F N -0.010 120.147 119.950 0.346 0.000 2.685 715 F HA 0.901 5.425 4.527 -0.006 0.000 0.315 715 F C -0.339 175.688 175.800 0.378 0.000 1.126 715 F CA -0.790 57.380 58.000 0.284 0.000 0.950 715 F CB 1.230 40.361 39.000 0.218 0.000 1.360 715 F HN 0.498 nan 8.300 nan 0.000 0.469 716 G N 0.204 109.240 108.800 0.394 0.000 2.608 716 G HA2 0.733 4.690 3.960 -0.005 0.000 0.291 716 G HA3 0.733 4.690 3.960 -0.005 0.000 0.291 716 G C -2.085 173.099 174.900 0.473 0.000 1.425 716 G CA -0.438 44.827 45.100 0.275 0.000 0.787 716 G HN 1.522 nan 8.290 nan 0.000 0.484 717 F N -2.198 117.910 119.950 0.265 0.000 2.842 717 F HA 0.785 5.309 4.527 -0.006 0.000 0.319 717 F C -0.727 175.194 175.800 0.201 0.000 1.159 717 F CA -1.322 56.794 58.000 0.193 0.000 0.902 717 F CB 0.888 39.986 39.000 0.162 0.000 1.311 717 F HN 0.523 nan 8.300 nan 0.000 0.453 718 S N 0.752 116.654 115.700 0.337 0.000 2.549 718 S HA 0.824 5.291 4.470 -0.005 0.000 0.297 718 S C -1.136 173.633 174.600 0.282 0.000 1.115 718 S CA -0.764 57.571 58.200 0.224 0.000 1.059 718 S CB 1.955 65.231 63.200 0.127 0.000 1.046 718 S HN 0.594 nan 8.310 nan 0.000 0.506 719 V N 3.081 123.129 119.914 0.223 0.000 2.483 719 V HA 0.471 4.588 4.120 -0.005 0.000 0.297 719 V C -0.754 175.359 176.094 0.030 0.000 1.027 719 V CA -0.591 61.762 62.300 0.089 0.000 0.855 719 V CB 1.726 33.579 31.823 0.051 0.000 0.995 719 V HN 0.678 nan 8.190 nan 0.000 0.424 720 V N 3.876 123.779 119.914 -0.019 0.000 2.448 720 V HA 1.018 5.135 4.120 -0.005 0.000 0.295 720 V C 0.447 176.569 176.094 0.046 0.000 1.025 720 V CA 0.168 62.484 62.300 0.027 0.000 0.859 720 V CB 1.302 33.147 31.823 0.036 0.000 0.988 720 V HN 1.174 nan 8.190 nan 0.000 0.431 721 G N 4.079 112.969 108.800 0.151 0.000 2.358 721 G HA2 0.238 4.195 3.960 -0.005 0.000 0.303 721 G HA3 0.238 4.195 3.960 -0.005 0.000 0.303 721 G C -1.542 173.576 174.900 0.363 0.000 1.537 721 G CA -1.045 44.232 45.100 0.294 0.000 0.928 721 G HN 0.521 nan 8.290 nan 0.000 0.656 722 K N 0.048 120.588 120.400 0.232 0.000 2.118 722 K HA 0.688 5.005 4.320 -0.005 0.000 0.264 722 K C 0.745 177.350 176.600 0.007 0.000 1.000 722 K CA 0.581 56.944 56.287 0.128 0.000 0.929 722 K CB 1.517 34.054 32.500 0.063 0.000 1.021 722 K HN 2.003 nan 8.250 nan 0.000 0.463 723 G N 0.783 109.580 108.800 -0.004 0.000 2.728 723 G HA2 -0.206 3.750 3.960 -0.005 0.000 0.294 723 G HA3 -0.206 3.750 3.960 -0.005 0.000 0.294 723 G C -0.681 174.135 174.900 -0.139 0.000 1.342 723 G CA -0.999 44.031 45.100 -0.116 0.000 0.866 723 G HN 0.481 nan 8.290 nan 0.000 0.534 724 T N 0.722 115.186 114.554 -0.150 0.000 2.889 724 T HA 0.605 4.952 4.350 -0.005 0.000 0.291 724 T C -0.299 174.261 174.700 -0.233 0.000 0.995 724 T CA 0.429 62.512 62.100 -0.027 0.000 1.092 724 T CB 0.632 69.525 68.868 0.041 0.000 0.954 724 T HN 0.472 nan 8.240 nan 0.000 0.506 725 F N 1.394 121.396 119.950 0.086 0.000 2.522 725 F HA 0.481 5.004 4.527 -0.006 0.000 0.324 725 F C 0.634 176.383 175.800 -0.085 0.000 1.077 725 F CA -1.152 56.789 58.000 -0.099 0.000 0.944 725 F CB 1.671 40.459 39.000 -0.353 0.000 1.175 725 F HN 0.227 nan 8.300 nan 0.000 0.468 726 K N 2.572 122.951 120.400 -0.035 0.000 2.240 726 K HA 0.463 4.779 4.320 -0.005 0.000 0.271 726 K C -1.485 174.906 176.600 -0.349 0.000 1.018 726 K CA -0.415 55.808 56.287 -0.106 0.000 0.874 726 K CB 0.916 33.457 32.500 0.069 0.000 1.098 726 K HN 0.306 nan 8.250 nan 0.000 0.458 727 F N 1.699 121.231 119.950 -0.698 0.000 2.421 727 F HA 0.344 4.868 4.527 -0.006 0.000 0.337 727 F C 0.101 175.478 175.800 -0.705 0.000 1.105 727 F CA -0.953 56.582 58.000 -0.776 0.000 1.049 727 F CB 1.457 39.671 39.000 -1.310 0.000 1.139 727 F HN 0.051 nan 8.300 nan 0.000 0.479 728 V N 5.289 124.975 119.914 -0.379 0.000 2.419 728 V HA 0.372 4.489 4.120 -0.005 0.000 0.287 728 V C -0.408 175.384 176.094 -0.504 0.000 1.017 728 V CA -0.753 61.288 62.300 -0.432 0.000 0.844 728 V CB 1.348 32.808 31.823 -0.604 0.000 1.011 728 V HN 0.598 nan 8.190 nan 0.000 0.429 729 M N 4.586 123.928 119.600 -0.429 0.000 2.149 729 M HA 0.537 5.013 4.480 -0.005 0.000 0.342 729 M C 0.189 176.177 176.300 -0.519 0.000 1.068 729 M CA -0.179 54.836 55.300 -0.475 0.000 0.991 729 M CB 1.326 33.715 32.600 -0.352 0.000 1.596 729 M HN 0.711 nan 8.290 nan 0.000 0.439 730 T N -2.205 111.985 114.554 -0.607 0.000 2.919 730 T HA 0.488 4.834 4.350 -0.005 0.000 0.282 730 T C 0.150 174.663 174.700 -0.311 0.000 1.020 730 T CA -0.468 61.335 62.100 -0.495 0.000 0.994 730 T CB 1.380 69.857 68.868 -0.652 0.000 1.180 730 T HN 0.714 nan 8.240 nan 0.000 0.566 731 D N -0.266 120.070 120.400 -0.106 0.000 2.945 731 D HA -0.115 4.522 4.640 -0.005 0.000 0.225 731 D C -0.420 175.849 176.300 -0.052 0.000 1.158 731 D CA 0.556 54.548 54.000 -0.012 0.000 0.805 731 D CB -1.487 39.315 40.800 0.004 0.000 1.098 731 D HN 0.553 nan 8.370 nan 0.000 0.426 732 L N 0.040 121.225 121.223 -0.064 0.000 2.360 732 L HA 0.439 4.776 4.340 -0.005 0.000 0.271 732 L C 0.757 177.781 176.870 0.257 0.000 1.057 732 L CA -1.147 53.715 54.840 0.035 0.000 0.803 732 L CB 1.180 43.077 42.059 -0.269 0.000 1.207 732 L HN -0.041 nan 8.230 nan 0.000 0.445 733 L N 4.776 126.288 121.223 0.482 0.000 2.369 733 L HA 0.302 4.639 4.340 -0.005 0.000 0.279 733 L C -2.199 174.908 176.870 0.394 0.000 1.108 733 L CA -1.068 53.981 54.840 0.349 0.000 0.852 733 L CB 0.246 42.455 42.059 0.250 0.000 1.169 733 L HN 0.259 nan 8.230 nan 0.000 0.452 734 P HA 0.302 nan 4.420 nan 0.000 0.261 734 P C -0.012 177.399 177.300 0.184 0.000 1.173 734 P CA 0.505 63.736 63.100 0.219 0.000 0.760 734 P CB 0.463 32.245 31.700 0.138 0.000 0.783 735 G N 1.505 110.427 108.800 0.204 0.000 2.352 735 G HA2 0.157 4.114 3.960 -0.005 0.000 0.283 735 G HA3 0.157 4.114 3.960 -0.005 0.000 0.283 735 G C -1.355 173.633 174.900 0.146 0.000 1.308 735 G CA -0.698 44.463 45.100 0.102 0.000 0.892 735 G HN 0.349 nan 8.290 nan 0.000 0.504 736 T N 1.009 115.582 114.554 0.031 0.000 2.743 736 T HA 0.513 4.859 4.350 -0.005 0.000 0.293 736 T C -0.786 173.913 174.700 -0.000 0.000 0.945 736 T CA 0.314 62.456 62.100 0.069 0.000 1.030 736 T CB 0.521 69.404 68.868 0.026 0.000 0.912 736 T HN 0.406 nan 8.240 nan 0.000 0.483 737 W N 1.829 123.166 121.300 0.063 0.000 2.578 737 W HA 0.536 5.193 4.660 -0.006 0.000 0.346 737 W C 0.357 176.893 176.519 0.029 0.000 1.075 737 W CA -0.825 56.567 57.345 0.078 0.000 1.233 737 W CB 1.144 30.694 29.460 0.149 0.000 1.358 737 W HN 0.480 nan 8.180 nan 0.000 0.574 738 Q N 1.365 121.310 119.800 0.242 0.000 2.337 738 Q HA 0.620 4.956 4.340 -0.005 0.000 0.266 738 Q C -1.643 174.343 176.000 -0.024 0.000 1.023 738 Q CA -0.575 55.272 55.803 0.074 0.000 0.829 738 Q CB 1.913 30.647 28.738 -0.006 0.000 1.306 738 Q HN 0.369 nan 8.270 nan 0.000 0.449 739 V N 5.267 125.082 119.914 -0.165 0.000 2.384 739 V HA 0.459 4.576 4.120 -0.005 0.000 0.287 739 V C -0.703 175.120 176.094 -0.453 0.000 1.020 739 V CA -0.602 61.422 62.300 -0.460 0.000 0.850 739 V CB 1.315 32.799 31.823 -0.566 0.000 0.987 739 V HN 0.681 nan 8.190 nan 0.000 0.436 740 L N 5.209 126.110 121.223 -0.536 0.000 2.333 740 L HA 0.755 5.092 4.340 -0.005 0.000 0.269 740 L C -0.284 176.210 176.870 -0.627 0.000 1.010 740 L CA -0.432 54.123 54.840 -0.475 0.000 0.818 740 L CB 1.986 43.838 42.059 -0.345 0.000 1.306 740 L HN 0.760 nan 8.230 nan 0.000 0.430 741 K N -0.509 119.519 120.400 -0.620 0.000 2.464 741 K HA 0.576 4.892 4.320 -0.005 0.000 0.253 741 K C -1.105 175.223 176.600 -0.453 0.000 0.933 741 K CA -0.673 55.173 56.287 -0.735 0.000 0.801 741 K CB 1.905 33.654 32.500 -1.251 0.000 1.271 741 K HN 0.451 nan 8.250 nan 0.000 0.430 742 D N 1.804 121.989 120.400 -0.359 0.000 2.911 742 D HA -0.196 4.441 4.640 -0.005 0.000 0.227 742 D C 0.859 177.041 176.300 -0.198 0.000 1.164 742 D CA 2.176 56.037 54.000 -0.231 0.000 0.782 742 D CB -1.382 39.297 40.800 -0.201 0.000 1.094 742 D HN 1.207 nan 8.370 nan 0.000 0.425 743 G N -1.634 107.036 108.800 -0.217 0.000 2.176 743 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.253 743 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.253 743 G C 0.209 175.002 174.900 -0.177 0.000 0.979 743 G CA 0.638 45.633 45.100 -0.175 0.000 0.641 743 G HN 0.369 nan 8.290 nan 0.000 0.530 744 K N 0.323 120.595 120.400 -0.215 0.000 2.267 744 K HA 0.599 4.916 4.320 -0.005 0.000 0.246 744 K C 0.537 176.991 176.600 -0.244 0.000 0.954 744 K CA -1.227 54.939 56.287 -0.201 0.000 0.824 744 K CB 1.539 33.928 32.500 -0.185 0.000 1.167 744 K HN 0.064 nan 8.250 nan 0.000 0.431 745 I N 3.446 123.891 120.570 -0.209 0.000 2.662 745 I HA -0.129 4.038 4.170 -0.005 0.000 0.285 745 I C 1.483 177.424 176.117 -0.294 0.000 1.161 745 I CA 0.244 61.408 61.300 -0.226 0.000 1.415 745 I CB -0.007 37.895 38.000 -0.163 0.000 1.385 745 I HN 0.532 nan 8.210 nan 0.000 0.552 746 L N 8.700 129.687 121.223 -0.393 0.000 2.265 746 L HA 0.189 4.525 4.340 -0.005 0.000 0.195 746 L C -0.120 176.330 176.870 -0.700 0.000 1.083 746 L CA 1.067 55.556 54.840 -0.586 0.000 0.798 746 L CB -0.014 41.628 42.059 -0.696 0.000 0.989 746 L HN 0.444 nan 8.230 nan 0.000 0.472 747 Y N -0.284 119.854 120.300 -0.271 0.000 2.376 747 Y HA 0.337 4.884 4.550 -0.005 0.000 0.326 747 Y C -1.740 174.064 175.900 -0.159 0.000 0.970 747 Y CA -2.084 55.888 58.100 -0.213 0.000 1.248 747 Y CB 0.997 39.283 38.460 -0.290 0.000 1.117 747 Y HN 0.068 nan 8.280 nan 0.000 0.476 748 P HA -0.118 nan 4.420 nan 0.000 0.216 748 P C -0.269 177.045 177.300 0.023 0.000 1.150 748 P CA 1.247 64.346 63.100 -0.003 0.000 0.837 748 P CB 0.521 32.219 31.700 -0.002 0.000 0.786 749 A N -1.146 121.707 122.820 0.055 0.000 2.500 749 A HA 0.592 4.909 4.320 -0.005 0.000 0.288 749 A C -1.301 176.326 177.584 0.071 0.000 1.045 749 A CA -0.409 51.665 52.037 0.063 0.000 0.830 749 A CB 0.263 19.290 19.000 0.044 0.000 1.337 749 A HN -0.039 nan 8.150 nan 0.000 0.400 750 L N 0.996 122.282 121.223 0.104 0.000 2.323 750 L HA 0.714 5.050 4.340 -0.005 0.000 0.265 750 L C 0.153 177.129 176.870 0.177 0.000 1.012 750 L CA -0.792 54.106 54.840 0.096 0.000 0.820 750 L CB 2.576 44.661 42.059 0.042 0.000 1.334 750 L HN 0.609 nan 8.230 nan 0.000 0.427 751 S N 1.165 116.956 115.700 0.151 0.000 2.474 751 S HA 0.623 5.089 4.470 -0.005 0.000 0.321 751 S C -0.207 174.504 174.600 0.185 0.000 1.080 751 S CA -0.598 57.708 58.200 0.176 0.000 1.106 751 S CB 1.540 64.810 63.200 0.117 0.000 0.984 751 S HN 0.609 nan 8.310 nan 0.000 0.464 752 A N 4.389 127.368 122.820 0.265 0.000 2.309 752 A HA 0.483 4.800 4.320 -0.005 0.000 0.290 752 A C 0.169 177.852 177.584 0.166 0.000 1.206 752 A CA -0.494 51.659 52.037 0.193 0.000 0.850 752 A CB 0.230 19.366 19.000 0.226 0.000 1.118 752 A HN 0.747 nan 8.150 nan 0.000 0.523 753 K N 1.624 122.092 120.400 0.113 0.000 2.090 753 K HA 0.449 4.766 4.320 -0.005 0.000 0.249 753 K C 1.455 178.109 176.600 0.090 0.000 0.995 753 K CA 0.019 56.361 56.287 0.092 0.000 0.914 753 K CB 1.052 33.590 32.500 0.064 0.000 1.057 753 K HN 0.651 nan 8.250 nan 0.000 0.462 754 G N 0.657 109.502 108.800 0.075 0.000 2.408 754 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.217 754 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.217 754 G C 0.763 175.703 174.900 0.067 0.000 1.150 754 G CA 0.716 45.860 45.100 0.074 0.000 0.776 754 G HN 0.570 nan 8.290 nan 0.000 0.542 755 D N 0.744 121.170 120.400 0.045 0.000 2.144 755 D HA -0.053 4.584 4.640 -0.005 0.000 0.200 755 D C 2.009 178.340 176.300 0.052 0.000 0.978 755 D CA 1.490 55.504 54.000 0.022 0.000 0.833 755 D CB -0.055 40.730 40.800 -0.025 0.000 0.961 755 D HN 0.528 nan 8.370 nan 0.000 0.470 756 D N -1.784 118.672 120.400 0.093 0.000 2.454 756 D HA 0.121 4.757 4.640 -0.005 0.000 0.214 756 D C 1.380 177.795 176.300 0.191 0.000 1.088 756 D CA 0.618 54.737 54.000 0.198 0.000 0.855 756 D CB -0.549 40.370 40.800 0.199 0.000 1.025 756 D HN 0.063 nan 8.370 nan 0.000 0.502 757 G N 0.425 109.296 108.800 0.119 0.000 2.390 757 G HA2 0.027 3.984 3.960 -0.005 0.000 0.299 757 G HA3 0.027 3.984 3.960 -0.005 0.000 0.299 757 G C 0.295 175.191 174.900 -0.007 0.000 1.002 757 G CA 0.520 45.674 45.100 0.090 0.000 0.979 757 G HN 0.873 nan 8.290 nan 0.000 0.513 758 A N -0.688 122.112 122.820 -0.033 0.000 2.423 758 A HA 0.916 5.232 4.320 -0.005 0.000 0.304 758 A C -0.304 177.225 177.584 -0.092 0.000 1.104 758 A CA -0.775 51.172 52.037 -0.149 0.000 0.757 758 A CB 1.548 20.415 19.000 -0.221 0.000 1.313 758 A HN 0.703 nan 8.150 nan 0.000 0.423 759 L N 0.917 122.060 121.223 -0.133 0.000 2.346 759 L HA 0.600 4.936 4.340 -0.005 0.000 0.274 759 L C -1.185 175.726 176.870 0.068 0.000 1.007 759 L CA -0.678 54.170 54.840 0.013 0.000 0.818 759 L CB 1.965 44.047 42.059 0.037 0.000 1.284 759 L HN 0.837 nan 8.230 nan 0.000 0.424 760 Y N 4.034 124.360 120.300 0.043 0.000 2.457 760 Y HA 0.680 5.226 4.550 -0.005 0.000 0.343 760 Y C -1.191 174.776 175.900 0.111 0.000 0.994 760 Y CA -0.968 57.114 58.100 -0.030 0.000 1.031 760 Y CB 1.667 40.129 38.460 0.003 0.000 1.246 760 Y HN 0.441 nan 8.280 nan 0.000 0.449 761 F N 1.434 120.942 119.950 -0.737 0.000 2.807 761 F HA 0.579 5.103 4.527 -0.006 0.000 0.316 761 F C -1.841 173.748 175.800 -0.351 0.000 1.162 761 F CA -1.289 56.412 58.000 -0.499 0.000 0.910 761 F CB 1.054 39.758 39.000 -0.494 0.000 1.314 761 F HN 0.409 nan 8.300 nan 0.000 0.454 762 E N 0.192 120.498 120.200 0.176 0.000 2.227 762 E HA 0.756 5.103 4.350 -0.005 0.000 0.268 762 E C -0.451 176.468 176.600 0.532 0.000 0.990 762 E CA -1.160 55.424 56.400 0.306 0.000 0.856 762 E CB 2.160 32.005 29.700 0.242 0.000 1.159 762 E HN 1.063 nan 8.360 nan 0.000 0.401 763 G N 0.289 109.439 108.800 0.582 0.000 2.547 763 G HA2 0.364 4.321 3.960 -0.005 0.000 0.291 763 G HA3 0.364 4.321 3.960 -0.005 0.000 0.291 763 G C -0.693 174.594 174.900 0.644 0.000 1.471 763 G CA -0.580 44.847 45.100 0.546 0.000 0.798 763 G HN 0.472 nan 8.290 nan 0.000 0.504 764 T N -1.970 112.876 114.554 0.487 0.000 2.893 764 T HA 0.693 5.040 4.350 -0.005 0.000 0.279 764 T C 0.582 175.585 174.700 0.505 0.000 0.991 764 T CA -0.248 62.134 62.100 0.471 0.000 0.950 764 T CB 1.296 70.319 68.868 0.257 0.000 1.223 764 T HN 0.914 nan 8.240 nan 0.000 0.585 765 E N -0.429 120.007 120.200 0.393 0.000 2.425 765 E HA 0.484 4.831 4.350 -0.005 0.000 0.258 765 E C 0.503 177.218 176.600 0.192 0.000 1.151 765 E CA -0.732 55.837 56.400 0.282 0.000 0.958 765 E CB -0.199 29.619 29.700 0.198 0.000 0.968 765 E HN 1.178 nan 8.360 nan 0.000 0.451 766 G N 0.079 108.968 108.800 0.148 0.000 2.362 766 G HA2 0.108 4.065 3.960 -0.005 0.000 0.288 766 G HA3 0.108 4.065 3.960 -0.005 0.000 0.288 766 G C -1.175 173.706 174.900 -0.031 0.000 1.305 766 G CA -0.535 44.550 45.100 -0.025 0.000 0.910 766 G HN 0.528 nan 8.290 nan 0.000 0.518 767 T N 1.339 115.789 114.554 -0.174 0.000 2.738 767 T HA 0.562 4.908 4.350 -0.005 0.000 0.298 767 T C -0.900 173.605 174.700 -0.326 0.000 0.962 767 T CA 0.192 62.205 62.100 -0.145 0.000 0.972 767 T CB 0.347 69.148 68.868 -0.112 0.000 0.928 767 T HN 0.361 nan 8.240 nan 0.000 0.474 768 Y N 2.382 122.472 120.300 -0.350 0.000 2.323 768 Y HA 0.653 5.200 4.550 -0.005 0.000 0.331 768 Y C 0.622 176.203 175.900 -0.531 0.000 1.092 768 Y CA -0.823 56.944 58.100 -0.554 0.000 1.150 768 Y CB 1.116 39.141 38.460 -0.725 0.000 1.200 768 Y HN 0.357 nan 8.280 nan 0.000 0.472 769 R N 2.383 122.557 120.500 -0.543 0.000 2.628 769 R HA 0.576 4.913 4.340 -0.005 0.000 0.288 769 R C -2.288 173.618 176.300 -0.658 0.000 0.980 769 R CA -1.284 54.578 56.100 -0.396 0.000 0.891 769 R CB 0.671 30.823 30.300 -0.246 0.000 1.188 769 R HN 0.458 nan 8.270 nan 0.000 0.450 770 F N 4.251 123.972 119.950 -0.382 0.000 2.507 770 F HA 0.541 5.065 4.527 -0.005 0.000 0.325 770 F C -0.377 175.467 175.800 0.073 0.000 1.116 770 F CA -0.702 57.154 58.000 -0.241 0.000 0.930 770 F CB 1.496 40.053 39.000 -0.739 0.000 1.146 770 F HN 0.096 nan 8.300 nan 0.000 0.447 771 L N 3.760 125.154 121.223 0.286 0.000 2.346 771 L HA 0.764 5.101 4.340 -0.005 0.000 0.276 771 L C -0.250 176.546 176.870 -0.123 0.000 1.006 771 L CA -0.866 54.029 54.840 0.092 0.000 0.817 771 L CB 2.212 44.265 42.059 -0.009 0.000 1.272 771 L HN 0.597 nan 8.230 nan 0.000 0.421 772 R N 0.000 120.262 120.500 -0.396 0.000 2.786 772 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 772 R CA 0.000 55.640 56.100 -0.767 0.000 0.921 772 R CB 0.000 29.386 30.300 -1.524 0.000 0.687 772 R HN 0.000 nan 8.270 nan 0.000 0.535