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 3d0g_1_B DATA FIRST_RESID 19 DATA SEQUENCE STTEELAKTF LETFNYEAQE LSYQSSVASW NYNTNITEEN VQNMNNAGDK DATA SEQUENCE WSAFLKEQST LAQMYPLQEI QNLTVKLQLQ ALQQNGSSVL SEDKSKRLNT DATA SEQUENCE ILNTMSTIYS TGKVcNPDNP QEcLLLEPGL NEIMANSLDY NERLWAWESW DATA SEQUENCE RSEVGKQLRP LYEEYVVLKN EMARANHYED YGDYWRGDYE VNGVDGYDYS DATA SEQUENCE RGQLIEDVEH TFEEIKPLYE HLHAYVRAKL MNAYPSYISP IGCLPAHLLG DATA SEQUENCE DMWGRFWTNL YSLTVPFGQK PNIDVTDAMV DQAWDAQRIF KEAEKFFVSV DATA SEQUENCE GLPNMTQGFW ENSMLTDPGN VQKAVcHPTA WDLGKGDFRI LMcTKVTMDD DATA SEQUENCE FLTAHHEMGH IQYDMAYAAQ PFLLRNGANE GFHEAVGEIM SLSAATPKHL DATA SEQUENCE KSIGLLSPDF QEDNETEINF LLKQALTIVG TLPFTYMLEK WRWMVFKGEI DATA SEQUENCE PKDQWMKKWW EMKREIVGVV EPVPHDETYC DPASLFHVSN DYSFIRYYTR DATA SEQUENCE TLYQFQFQEA LcQAAKHEGP LHKcDISNST EAGQKLFNML RLGKSEPWTL DATA SEQUENCE ALENVVGAKN MNVRPLLNYF EPLFTWLKDQ NKNSFVGWST DWSPYAD 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.618 174.600 0.030 0.000 1.055 19 S CA 0.000 58.218 58.200 0.029 0.000 1.107 19 S CB 0.000 63.223 63.200 0.039 0.000 0.593 20 T N 0.187 114.762 114.554 0.034 0.000 4.593 20 T HA 0.332 4.680 4.350 -0.002 0.000 0.208 20 T C 0.976 175.703 174.700 0.045 0.000 0.748 20 T CA 1.570 63.690 62.100 0.033 0.000 2.311 20 T CB -0.710 68.176 68.868 0.030 0.000 1.788 20 T HN 0.578 nan 8.240 nan 0.000 0.291 21 T N -0.690 113.898 114.554 0.057 0.000 3.449 21 T HA 0.241 4.590 4.350 -0.002 0.000 0.268 21 T C 1.792 176.556 174.700 0.106 0.000 0.996 21 T CA 0.196 62.347 62.100 0.086 0.000 1.125 21 T CB -0.503 68.404 68.868 0.065 0.000 1.172 21 T HN 0.571 nan 8.240 nan 0.000 0.430 22 E N 1.289 121.531 120.200 0.070 0.000 2.171 22 E HA -0.254 4.095 4.350 -0.002 0.000 0.197 22 E C 1.876 178.508 176.600 0.054 0.000 0.997 22 E CA 1.472 57.904 56.400 0.054 0.000 0.810 22 E CB 0.061 29.782 29.700 0.035 0.000 0.738 22 E HN 0.337 nan 8.360 nan 0.000 0.467 23 E N 0.408 120.643 120.200 0.059 0.000 2.012 23 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 23 E C 2.027 178.676 176.600 0.082 0.000 1.007 23 E CA 1.451 57.887 56.400 0.060 0.000 0.816 23 E CB -0.276 29.457 29.700 0.056 0.000 0.762 23 E HN 0.301 nan 8.360 nan 0.000 0.451 24 L N -0.108 121.186 121.223 0.118 0.000 2.191 24 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 24 L C 2.370 179.339 176.870 0.165 0.000 1.103 24 L CA 0.962 55.907 54.840 0.176 0.000 0.769 24 L CB -0.468 41.733 42.059 0.236 0.000 0.908 24 L HN 0.201 nan 8.230 nan 0.000 0.438 25 A N -0.017 122.851 122.820 0.081 0.000 1.873 25 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 25 A C 2.336 179.894 177.584 -0.044 0.000 1.186 25 A CA 1.248 53.205 52.037 -0.134 0.000 0.616 25 A CB -0.245 18.712 19.000 -0.072 0.000 0.823 25 A HN 0.212 nan 8.150 nan 0.000 0.442 26 K N -0.346 120.058 120.400 0.007 0.000 2.000 26 K HA -0.169 4.149 4.320 -0.002 0.000 0.218 26 K C 2.087 178.707 176.600 0.033 0.000 1.053 26 K CA 2.066 58.361 56.287 0.012 0.000 0.946 26 K CB -1.407 31.110 32.500 0.028 0.000 0.723 26 K HN 0.519 nan 8.250 nan 0.000 0.446 27 T N 1.882 116.480 114.554 0.073 0.000 2.653 27 T HA -0.212 4.137 4.350 -0.002 0.000 0.268 27 T C 1.651 176.433 174.700 0.137 0.000 1.035 27 T CA 1.826 63.990 62.100 0.107 0.000 1.154 27 T CB -0.584 68.356 68.868 0.120 0.000 0.862 27 T HN 0.332 nan 8.240 nan 0.000 0.441 28 F N 1.615 121.556 119.950 -0.016 0.000 2.069 28 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 28 F C 1.968 177.780 175.800 0.020 0.000 1.113 28 F CA 1.049 59.033 58.000 -0.027 0.000 1.214 28 F CB -0.282 38.587 39.000 -0.219 0.000 0.978 28 F HN -0.029 nan 8.300 nan 0.000 0.474 29 L N 1.054 122.063 121.223 -0.357 0.000 1.989 29 L HA -0.235 4.104 4.340 -0.002 0.000 0.211 29 L C 2.399 179.204 176.870 -0.108 0.000 1.071 29 L CA 1.939 56.561 54.840 -0.364 0.000 0.749 29 L CB -1.698 40.236 42.059 -0.208 0.000 0.890 29 L HN 0.300 nan 8.230 nan 0.000 0.431 30 E N -1.023 119.162 120.200 -0.025 0.000 2.086 30 E HA -0.253 4.096 4.350 -0.002 0.000 0.200 30 E C 1.992 178.681 176.600 0.147 0.000 1.012 30 E CA 2.251 58.682 56.400 0.052 0.000 0.812 30 E CB -0.075 29.706 29.700 0.135 0.000 0.743 30 E HN 0.491 nan 8.360 nan 0.000 0.453 31 T N 0.611 115.248 114.554 0.138 0.000 2.674 31 T HA -0.174 4.175 4.350 -0.002 0.000 0.265 31 T C 1.500 176.281 174.700 0.135 0.000 1.039 31 T CA 1.257 63.461 62.100 0.173 0.000 1.150 31 T CB -0.516 68.452 68.868 0.167 0.000 0.864 31 T HN 0.221 nan 8.240 nan 0.000 0.427 32 F N 2.520 122.392 119.950 -0.130 0.000 2.063 32 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 32 F C 1.967 177.754 175.800 -0.022 0.000 1.109 32 F CA 1.711 59.651 58.000 -0.101 0.000 1.212 32 F CB -0.798 37.938 39.000 -0.439 0.000 0.973 32 F HN 0.188 nan 8.300 nan 0.000 0.480 33 N N -1.107 117.616 118.700 0.038 0.000 2.021 33 N HA -0.303 4.436 4.740 -0.002 0.000 0.198 33 N C 1.856 177.151 175.510 -0.359 0.000 1.041 33 N CA 2.075 55.016 53.050 -0.183 0.000 0.862 33 N CB -0.601 37.794 38.487 -0.154 0.000 1.048 33 N HN 0.370 nan 8.380 nan 0.000 0.427 34 Y N 0.957 121.154 120.300 -0.171 0.000 2.224 34 Y HA -0.103 4.446 4.550 -0.002 0.000 0.289 34 Y C 2.577 178.329 175.900 -0.246 0.000 1.146 34 Y CA 0.736 58.730 58.100 -0.176 0.000 1.182 34 Y CB 0.068 38.469 38.460 -0.098 0.000 0.983 34 Y HN 0.088 nan 8.280 nan 0.000 0.524 35 E N 0.120 120.261 120.200 -0.098 0.000 2.072 35 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 35 E C 2.400 178.692 176.600 -0.513 0.000 0.982 35 E CA 0.966 57.215 56.400 -0.252 0.000 0.803 35 E CB -0.354 29.258 29.700 -0.146 0.000 0.755 35 E HN 0.404 nan 8.360 nan 0.000 0.453 36 A N 1.370 123.827 122.820 -0.605 0.000 1.883 36 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 36 A C 2.142 179.284 177.584 -0.737 0.000 1.186 36 A CA 1.833 53.508 52.037 -0.604 0.000 0.624 36 A CB -0.626 17.776 19.000 -0.997 0.000 0.822 36 A HN 0.281 nan 8.150 nan 0.000 0.444 37 Q N -0.734 118.597 119.800 -0.782 0.000 2.014 37 Q HA -0.237 4.101 4.340 -0.002 0.000 0.207 37 Q C 2.066 177.865 176.000 -0.335 0.000 0.993 37 Q CA 1.624 57.109 55.803 -0.529 0.000 0.850 37 Q CB -0.330 28.209 28.738 -0.331 0.000 0.916 37 Q HN 0.631 nan 8.270 nan 0.000 0.417 38 E N 0.757 120.786 120.200 -0.285 0.000 2.058 38 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 38 E C 2.158 178.635 176.600 -0.205 0.000 0.997 38 E CA 1.025 57.310 56.400 -0.191 0.000 0.801 38 E CB -0.364 29.234 29.700 -0.171 0.000 0.746 38 E HN 0.389 nan 8.360 nan 0.000 0.450 39 L N 0.529 121.559 121.223 -0.322 0.000 2.056 39 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 39 L C 2.670 179.276 176.870 -0.440 0.000 1.078 39 L CA 1.191 55.872 54.840 -0.265 0.000 0.749 39 L CB -0.428 41.535 42.059 -0.159 0.000 0.901 39 L HN 0.097 nan 8.230 nan 0.000 0.433 40 S N -1.024 114.166 115.700 -0.850 0.000 2.406 40 S HA -0.210 4.258 4.470 -0.002 0.000 0.228 40 S C 2.035 176.378 174.600 -0.428 0.000 1.020 40 S CA 0.754 58.276 58.200 -1.130 0.000 0.965 40 S CB -0.255 62.251 63.200 -1.156 0.000 0.798 40 S HN 0.430 nan 8.310 nan 0.000 0.488 41 Y N 1.914 122.007 120.300 -0.345 0.000 2.133 41 Y HA -0.042 4.507 4.550 -0.002 0.000 0.287 41 Y C 2.459 178.271 175.900 -0.147 0.000 1.134 41 Y CA 2.120 60.101 58.100 -0.198 0.000 1.133 41 Y CB -0.735 37.625 38.460 -0.167 0.000 0.987 41 Y HN 0.331 nan 8.280 nan 0.000 0.502 42 Q N -1.007 118.718 119.800 -0.125 0.000 2.181 42 Q HA -0.225 4.114 4.340 -0.002 0.000 0.205 42 Q C 2.568 178.490 176.000 -0.130 0.000 0.980 42 Q CA 1.799 57.522 55.803 -0.134 0.000 0.862 42 Q CB -0.312 28.390 28.738 -0.060 0.000 0.905 42 Q HN 0.439 nan 8.270 nan 0.000 0.429 43 S N -0.600 115.010 115.700 -0.150 0.000 2.368 43 S HA -0.119 4.350 4.470 -0.002 0.000 0.224 43 S C 1.930 176.517 174.600 -0.022 0.000 1.029 43 S CA 1.462 59.616 58.200 -0.077 0.000 0.988 43 S CB -0.012 63.096 63.200 -0.154 0.000 0.838 43 S HN 0.323 nan 8.310 nan 0.000 0.462 44 S N 1.026 116.680 115.700 -0.075 0.000 2.345 44 S HA -0.014 4.455 4.470 -0.002 0.000 0.219 44 S C 1.969 176.629 174.600 0.100 0.000 1.031 44 S CA 1.267 59.521 58.200 0.090 0.000 0.984 44 S CB -0.689 62.537 63.200 0.042 0.000 0.874 44 S HN 0.419 nan 8.310 nan 0.000 0.451 45 V N 2.652 122.438 119.914 -0.214 0.000 2.380 45 V HA -0.271 3.848 4.120 -0.002 0.000 0.251 45 V C 2.604 178.693 176.094 -0.009 0.000 1.063 45 V CA 1.767 63.929 62.300 -0.229 0.000 1.055 45 V CB -1.488 30.042 31.823 -0.489 0.000 0.657 45 V HN 0.528 nan 8.190 nan 0.000 0.455 46 A N -0.292 122.529 122.820 0.002 0.000 1.824 46 A HA -0.269 4.050 4.320 -0.002 0.000 0.215 46 A C 2.539 180.225 177.584 0.170 0.000 1.209 46 A CA 2.368 54.450 52.037 0.075 0.000 0.614 46 A CB -1.342 17.691 19.000 0.055 0.000 0.852 46 A HN 0.465 nan 8.150 nan 0.000 0.447 47 S N -1.399 114.431 115.700 0.217 0.000 2.399 47 S HA -0.272 4.197 4.470 -0.002 0.000 0.235 47 S C 1.742 176.594 174.600 0.420 0.000 1.063 47 S CA 2.161 60.567 58.200 0.343 0.000 1.070 47 S CB -0.580 62.870 63.200 0.417 0.000 0.904 47 S HN 0.684 nan 8.310 nan 0.000 0.456 48 W N 2.001 123.344 121.300 0.071 0.000 2.353 48 W HA -0.151 4.507 4.660 -0.002 0.000 0.319 48 W C 1.789 178.177 176.519 -0.219 0.000 1.207 48 W CA 1.745 58.828 57.345 -0.436 0.000 1.291 48 W CB -1.176 27.940 29.460 -0.573 0.000 1.159 48 W HN 0.345 nan 8.180 nan 0.000 0.478 49 N N 0.045 118.817 118.700 0.119 0.000 2.272 49 N HA -0.240 4.499 4.740 -0.002 0.000 0.185 49 N C 1.396 176.878 175.510 -0.046 0.000 1.014 49 N CA 1.766 54.834 53.050 0.029 0.000 0.870 49 N CB -1.185 37.365 38.487 0.105 0.000 0.975 49 N HN 0.420 nan 8.380 nan 0.000 0.433 50 Y N 1.505 121.759 120.300 -0.076 0.000 2.153 50 Y HA -0.076 4.473 4.550 -0.002 0.000 0.289 50 Y C 1.323 177.150 175.900 -0.123 0.000 1.127 50 Y CA 1.492 59.560 58.100 -0.054 0.000 1.131 50 Y CB -0.417 38.059 38.460 0.026 0.000 0.995 50 Y HN -0.005 nan 8.280 nan 0.000 0.505 51 N N -0.614 118.083 118.700 -0.005 0.000 2.609 51 N HA -0.060 4.679 4.740 -0.002 0.000 0.190 51 N C 0.756 175.998 175.510 -0.447 0.000 1.157 51 N CA 1.423 54.387 53.050 -0.143 0.000 0.918 51 N CB -0.091 38.424 38.487 0.046 0.000 0.978 51 N HN 0.554 nan 8.380 nan 0.000 0.448 52 T N -5.199 109.022 114.554 -0.555 0.000 3.016 52 T HA 0.217 4.566 4.350 -0.002 0.000 0.271 52 T C 0.069 174.566 174.700 -0.339 0.000 0.968 52 T CA -0.500 61.276 62.100 -0.539 0.000 0.891 52 T CB 0.181 68.583 68.868 -0.777 0.000 1.149 52 T HN -0.014 nan 8.240 nan 0.000 0.524 53 N N 0.592 119.101 118.700 -0.318 0.000 2.932 53 N HA 0.308 5.047 4.740 -0.002 0.000 0.242 53 N C -0.460 174.874 175.510 -0.293 0.000 1.351 53 N CA -0.437 52.472 53.050 -0.234 0.000 0.785 53 N CB 0.483 38.883 38.487 -0.145 0.000 1.501 53 N HN 0.200 nan 8.380 nan 0.000 0.584 54 I N 1.031 121.386 120.570 -0.358 0.000 3.616 54 I HA -0.007 4.162 4.170 -0.002 0.000 0.306 54 I C 0.410 176.399 176.117 -0.212 0.000 1.232 54 I CA 0.197 61.193 61.300 -0.508 0.000 1.182 54 I CB -0.904 36.810 38.000 -0.477 0.000 1.007 54 I HN 0.394 nan 8.210 nan 0.000 0.479 55 T N 0.918 115.401 114.554 -0.118 0.000 2.898 55 T HA -0.146 4.203 4.350 -0.002 0.000 0.331 55 T C 1.399 176.119 174.700 0.033 0.000 1.085 55 T CA 0.241 62.323 62.100 -0.030 0.000 1.129 55 T CB 0.944 69.801 68.868 -0.019 0.000 1.054 55 T HN 0.331 nan 8.240 nan 0.000 0.540 56 E N 1.448 121.671 120.200 0.039 0.000 2.077 56 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 56 E C 2.160 178.801 176.600 0.069 0.000 0.989 56 E CA 1.955 58.392 56.400 0.061 0.000 0.800 56 E CB -0.116 29.609 29.700 0.042 0.000 0.746 56 E HN 0.875 nan 8.360 nan 0.000 0.452 57 E N -0.657 119.574 120.200 0.052 0.000 2.274 57 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 57 E C 1.347 177.990 176.600 0.072 0.000 0.996 57 E CA 1.147 57.578 56.400 0.052 0.000 0.840 57 E CB -0.195 29.526 29.700 0.035 0.000 0.772 57 E HN 0.182 nan 8.360 nan 0.000 0.491 58 N N 0.976 119.733 118.700 0.095 0.000 2.290 58 N HA -0.084 4.655 4.740 -0.002 0.000 0.179 58 N C 1.819 177.467 175.510 0.229 0.000 1.016 58 N CA 0.887 54.023 53.050 0.142 0.000 0.871 58 N CB -0.270 38.291 38.487 0.124 0.000 0.987 58 N HN 0.061 nan 8.380 nan 0.000 0.431 59 V N 0.716 120.806 119.914 0.294 0.000 2.490 59 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 59 V C 2.296 178.440 176.094 0.083 0.000 1.061 59 V CA 1.748 64.183 62.300 0.225 0.000 1.064 59 V CB -0.253 31.732 31.823 0.271 0.000 0.670 59 V HN 0.201 nan 8.190 nan 0.000 0.461 60 Q N 0.876 120.728 119.800 0.087 0.000 1.942 60 Q HA -0.189 4.150 4.340 -0.002 0.000 0.203 60 Q C 2.093 178.123 176.000 0.051 0.000 0.987 60 Q CA 2.604 58.441 55.803 0.057 0.000 0.844 60 Q CB -0.619 28.150 28.738 0.053 0.000 0.911 60 Q HN 0.701 nan 8.270 nan 0.000 0.423 61 N N -0.246 118.489 118.700 0.060 0.000 2.061 61 N HA -0.203 4.536 4.740 -0.002 0.000 0.193 61 N C 1.704 177.247 175.510 0.054 0.000 1.030 61 N CA 1.602 54.684 53.050 0.054 0.000 0.856 61 N CB -0.424 38.096 38.487 0.055 0.000 1.023 61 N HN 0.376 nan 8.380 nan 0.000 0.424 62 M N 0.991 120.628 119.600 0.061 0.000 2.106 62 M HA -0.205 4.274 4.480 -0.002 0.000 0.259 62 M C 1.262 177.576 176.300 0.023 0.000 1.068 62 M CA 1.654 56.980 55.300 0.043 0.000 1.100 62 M CB -0.247 32.347 32.600 -0.008 0.000 1.351 62 M HN 0.067 nan 8.290 nan 0.000 0.404 63 N N 0.614 119.318 118.700 0.007 0.000 2.058 63 N HA -0.138 4.601 4.740 -0.002 0.000 0.191 63 N C 1.235 176.772 175.510 0.046 0.000 1.037 63 N CA 2.057 55.118 53.050 0.017 0.000 0.848 63 N CB -0.379 38.114 38.487 0.010 0.000 1.021 63 N HN 0.434 nan 8.380 nan 0.000 0.422 64 N N 0.146 118.873 118.700 0.046 0.000 2.011 64 N HA -0.210 4.528 4.740 -0.002 0.000 0.199 64 N C 1.694 177.247 175.510 0.071 0.000 1.047 64 N CA 1.661 54.743 53.050 0.053 0.000 0.863 64 N CB -0.255 38.259 38.487 0.044 0.000 1.056 64 N HN 0.255 nan 8.380 nan 0.000 0.427 65 A N 0.429 123.291 122.820 0.069 0.000 1.940 65 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 65 A C 2.307 179.979 177.584 0.147 0.000 1.176 65 A CA 1.883 53.969 52.037 0.082 0.000 0.631 65 A CB -1.261 17.766 19.000 0.044 0.000 0.814 65 A HN 0.458 nan 8.150 nan 0.000 0.446 66 G N -0.759 108.127 108.800 0.144 0.000 2.509 66 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.218 66 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.218 66 G C 0.970 175.992 174.900 0.203 0.000 1.124 66 G CA 1.169 46.394 45.100 0.208 0.000 0.776 66 G HN 0.489 nan 8.290 nan 0.000 0.547 67 D N 0.421 120.906 120.400 0.142 0.000 2.197 67 D HA 0.031 4.669 4.640 -0.002 0.000 0.212 67 D C 2.263 178.645 176.300 0.136 0.000 0.963 67 D CA 0.590 54.658 54.000 0.113 0.000 0.864 67 D CB -0.165 40.680 40.800 0.076 0.000 1.009 67 D HN 0.174 nan 8.370 nan 0.000 0.479 68 K N -0.105 120.385 120.400 0.150 0.000 2.442 68 K HA -0.108 4.211 4.320 -0.002 0.000 0.198 68 K C 1.705 178.465 176.600 0.266 0.000 1.044 68 K CA 0.500 56.886 56.287 0.164 0.000 0.948 68 K CB 0.142 32.713 32.500 0.118 0.000 0.762 68 K HN 0.370 nan 8.250 nan 0.000 0.472 69 W N 0.672 122.025 121.300 0.088 0.000 2.580 69 W HA -0.120 4.540 4.660 -0.001 0.000 0.287 69 W C 1.854 178.501 176.519 0.214 0.000 1.175 69 W CA 1.013 58.437 57.345 0.131 0.000 1.409 69 W CB -0.089 29.425 29.460 0.090 0.000 1.101 69 W HN 0.036 nan 8.180 nan 0.000 0.558 70 S N 1.785 117.468 115.700 -0.027 0.000 2.356 70 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 70 S C 2.131 176.678 174.600 -0.088 0.000 1.032 70 S CA 1.405 59.509 58.200 -0.159 0.000 1.005 70 S CB -1.235 61.947 63.200 -0.030 0.000 0.867 70 S HN 0.277 nan 8.310 nan 0.000 0.449 71 A N 1.765 124.596 122.820 0.018 0.000 1.892 71 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 71 A C 1.962 179.574 177.584 0.046 0.000 1.188 71 A CA 1.791 53.850 52.037 0.037 0.000 0.631 71 A CB -1.207 17.838 19.000 0.075 0.000 0.822 71 A HN 0.552 nan 8.150 nan 0.000 0.447 72 F N 0.618 120.531 119.950 -0.062 0.000 2.069 72 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 72 F C 1.884 177.632 175.800 -0.087 0.000 1.113 72 F CA 2.009 59.979 58.000 -0.050 0.000 1.214 72 F CB -0.481 38.511 39.000 -0.013 0.000 0.978 72 F HN 0.146 nan 8.300 nan 0.000 0.474 73 L N 0.244 121.259 121.223 -0.347 0.000 2.131 73 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 73 L C 2.677 179.408 176.870 -0.230 0.000 1.092 73 L CA 1.459 56.072 54.840 -0.379 0.000 0.759 73 L CB -0.815 40.997 42.059 -0.411 0.000 0.903 73 L HN 0.120 nan 8.230 nan 0.000 0.435 74 K N 0.438 120.739 120.400 -0.165 0.000 2.025 74 K HA -0.216 4.103 4.320 -0.002 0.000 0.207 74 K C 2.006 178.555 176.600 -0.085 0.000 1.049 74 K CA 1.469 57.700 56.287 -0.094 0.000 0.933 74 K CB -0.054 32.410 32.500 -0.060 0.000 0.714 74 K HN 0.324 nan 8.250 nan 0.000 0.438 75 E N 0.160 120.303 120.200 -0.095 0.000 2.153 75 E HA -0.191 4.157 4.350 -0.002 0.000 0.194 75 E C 1.661 178.210 176.600 -0.085 0.000 0.988 75 E CA 1.012 57.372 56.400 -0.067 0.000 0.811 75 E CB 0.278 29.961 29.700 -0.028 0.000 0.746 75 E HN 0.301 nan 8.360 nan 0.000 0.466 76 Q N -0.234 119.457 119.800 -0.182 0.000 2.339 76 Q HA -0.035 4.304 4.340 -0.002 0.000 0.205 76 Q C 2.366 178.378 176.000 0.020 0.000 0.925 76 Q CA 1.027 56.786 55.803 -0.074 0.000 0.898 76 Q CB 0.397 29.003 28.738 -0.220 0.000 1.013 76 Q HN 0.292 nan 8.270 nan 0.000 0.504 77 S N 1.147 116.820 115.700 -0.046 0.000 2.348 77 S HA -0.185 4.284 4.470 -0.002 0.000 0.221 77 S C 2.260 176.858 174.600 -0.003 0.000 1.033 77 S CA 1.983 60.168 58.200 -0.024 0.000 1.010 77 S CB -1.090 62.088 63.200 -0.038 0.000 0.891 77 S HN 0.488 nan 8.310 nan 0.000 0.442 78 T N 2.216 116.761 114.554 -0.016 0.000 2.607 78 T HA -0.086 4.263 4.350 -0.002 0.000 0.267 78 T C 1.903 176.587 174.700 -0.026 0.000 1.049 78 T CA 1.651 63.739 62.100 -0.020 0.000 1.162 78 T CB -1.195 67.658 68.868 -0.024 0.000 0.863 78 T HN 0.391 nan 8.240 nan 0.000 0.424 79 L N 1.106 122.316 121.223 -0.022 0.000 2.265 79 L HA -0.005 4.334 4.340 -0.002 0.000 0.215 79 L C 3.319 180.109 176.870 -0.135 0.000 1.117 79 L CA 1.012 55.803 54.840 -0.081 0.000 0.782 79 L CB -0.928 41.100 42.059 -0.051 0.000 0.914 79 L HN 0.453 nan 8.230 nan 0.000 0.441 80 A N -0.230 122.597 122.820 0.012 0.000 1.873 80 A HA -0.253 4.066 4.320 -0.002 0.000 0.215 80 A C 2.175 179.823 177.584 0.106 0.000 1.186 80 A CA 1.375 53.472 52.037 0.101 0.000 0.616 80 A CB -0.440 18.644 19.000 0.139 0.000 0.823 80 A HN 0.331 nan 8.150 nan 0.000 0.442 81 Q N -0.705 119.115 119.800 0.034 0.000 2.308 81 Q HA -0.047 4.292 4.340 -0.002 0.000 0.209 81 Q C 1.782 177.766 176.000 -0.028 0.000 0.985 81 Q CA 1.319 57.128 55.803 0.010 0.000 0.881 81 Q CB -0.438 28.292 28.738 -0.012 0.000 0.917 81 Q HN 0.723 nan 8.270 nan 0.000 0.443 82 M N -0.586 118.959 119.600 -0.092 0.000 2.686 82 M HA -0.042 4.437 4.480 -0.002 0.000 0.246 82 M C -0.635 175.397 176.300 -0.446 0.000 1.096 82 M CA 0.496 55.630 55.300 -0.277 0.000 1.076 82 M CB 0.293 32.653 32.600 -0.400 0.000 1.504 82 M HN 0.039 nan 8.290 nan 0.000 0.524 83 Y N 1.221 121.451 120.300 -0.117 0.000 2.464 83 Y HA 0.296 4.845 4.550 -0.002 0.000 0.326 83 Y C -1.951 173.920 175.900 -0.048 0.000 0.969 83 Y CA -3.084 54.968 58.100 -0.081 0.000 1.270 83 Y CB 0.330 38.746 38.460 -0.074 0.000 1.103 83 Y HN -0.007 nan 8.280 nan 0.000 0.491 84 P HA -0.057 nan 4.420 nan 0.000 0.257 84 P C 0.868 178.196 177.300 0.047 0.000 1.269 84 P CA 0.387 63.501 63.100 0.023 0.000 1.122 84 P CB 0.101 31.798 31.700 -0.005 0.000 1.285 85 L N 1.799 123.049 121.223 0.044 0.000 2.093 85 L HA -0.065 4.274 4.340 -0.002 0.000 0.208 85 L C 1.204 178.086 176.870 0.019 0.000 1.085 85 L CA 1.108 55.970 54.840 0.036 0.000 0.755 85 L CB -1.141 40.934 42.059 0.026 0.000 0.904 85 L HN 0.106 nan 8.230 nan 0.000 0.435 86 Q N 1.319 121.124 119.800 0.009 0.000 3.223 86 Q HA 0.054 4.393 4.340 -0.002 0.000 0.299 86 Q C 0.247 176.249 176.000 0.003 0.000 1.385 86 Q CA 0.234 56.039 55.803 0.002 0.000 0.942 86 Q CB -0.044 28.691 28.738 -0.006 0.000 1.748 86 Q HN 0.566 nan 8.270 nan 0.000 0.523 87 E N 0.304 120.510 120.200 0.010 0.000 2.321 87 E HA 0.078 4.427 4.350 -0.002 0.000 0.158 87 E C -0.712 175.899 176.600 0.017 0.000 0.877 87 E CA 0.048 56.455 56.400 0.011 0.000 1.344 87 E CB 0.696 30.404 29.700 0.013 0.000 1.630 87 E HN 0.333 nan 8.360 nan 0.000 0.669 88 I N 3.143 123.724 120.570 0.018 0.000 2.377 88 I HA 0.162 4.330 4.170 -0.002 0.000 0.293 88 I C 1.128 177.251 176.117 0.009 0.000 0.987 88 I CA -0.348 60.963 61.300 0.018 0.000 1.185 88 I CB 1.738 39.752 38.000 0.023 0.000 1.341 88 I HN 0.052 nan 8.210 nan 0.000 0.455 89 Q N 4.421 124.226 119.800 0.008 0.000 2.282 89 Q HA 0.098 4.436 4.340 -0.002 0.000 0.206 89 Q C 0.010 176.010 176.000 -0.000 0.000 0.878 89 Q CA 0.172 55.977 55.803 0.004 0.000 0.944 89 Q CB 0.117 28.858 28.738 0.005 0.000 1.100 89 Q HN 0.693 nan 8.270 nan 0.000 0.509 90 N N 1.103 119.803 118.700 -0.000 0.000 2.457 90 N HA 0.120 4.859 4.740 -0.002 0.000 0.250 90 N C 0.182 175.685 175.510 -0.012 0.000 0.982 90 N CA -0.146 52.901 53.050 -0.005 0.000 0.941 90 N CB 1.082 39.567 38.487 -0.003 0.000 1.120 90 N HN 0.001 nan 8.380 nan 0.000 0.505 91 L N 4.059 125.272 121.223 -0.017 0.000 2.201 91 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 91 L C 2.160 179.011 176.870 -0.031 0.000 1.105 91 L CA 1.611 56.436 54.840 -0.025 0.000 0.775 91 L CB -0.340 41.701 42.059 -0.031 0.000 0.913 91 L HN 0.629 nan 8.230 nan 0.000 0.440 92 T N -1.118 113.417 114.554 -0.031 0.000 2.720 92 T HA -0.199 4.150 4.350 -0.002 0.000 0.268 92 T C 1.836 176.514 174.700 -0.036 0.000 1.037 92 T CA 1.939 64.018 62.100 -0.035 0.000 1.144 92 T CB -0.478 68.373 68.868 -0.028 0.000 0.864 92 T HN 0.393 nan 8.240 nan 0.000 0.444 93 V N -0.038 119.859 119.914 -0.030 0.000 2.649 93 V HA 0.130 4.249 4.120 -0.002 0.000 0.248 93 V C 2.288 178.360 176.094 -0.037 0.000 1.054 93 V CA 1.238 63.517 62.300 -0.034 0.000 1.073 93 V CB -0.675 31.132 31.823 -0.025 0.000 0.699 93 V HN 0.281 nan 8.190 nan 0.000 0.463 94 K N 0.197 120.581 120.400 -0.027 0.000 2.026 94 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 94 K C 2.226 178.807 176.600 -0.032 0.000 1.048 94 K CA 1.818 58.092 56.287 -0.021 0.000 0.929 94 K CB -0.288 32.204 32.500 -0.014 0.000 0.713 94 K HN 0.497 nan 8.250 nan 0.000 0.439 95 L N 0.929 122.129 121.223 -0.039 0.000 2.012 95 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 95 L C 2.675 179.510 176.870 -0.059 0.000 1.073 95 L CA 1.520 56.332 54.840 -0.048 0.000 0.748 95 L CB -0.329 41.697 42.059 -0.056 0.000 0.891 95 L HN 0.381 nan 8.230 nan 0.000 0.431 96 Q N -0.754 119.006 119.800 -0.067 0.000 2.077 96 Q HA -0.292 4.047 4.340 -0.002 0.000 0.206 96 Q C 2.222 178.150 176.000 -0.121 0.000 0.989 96 Q CA 1.712 57.461 55.803 -0.091 0.000 0.853 96 Q CB -0.256 28.430 28.738 -0.087 0.000 0.907 96 Q HN 0.335 nan 8.270 nan 0.000 0.418 97 L N 0.717 121.887 121.223 -0.088 0.000 2.083 97 L HA -0.223 4.116 4.340 -0.002 0.000 0.209 97 L C 2.393 179.236 176.870 -0.045 0.000 1.083 97 L CA 1.725 56.528 54.840 -0.061 0.000 0.752 97 L CB -0.408 41.639 42.059 -0.020 0.000 0.899 97 L HN 0.231 nan 8.230 nan 0.000 0.433 98 Q N -0.840 118.937 119.800 -0.039 0.000 2.079 98 Q HA -0.149 4.190 4.340 -0.002 0.000 0.200 98 Q C 2.160 178.141 176.000 -0.031 0.000 0.974 98 Q CA 1.661 57.449 55.803 -0.025 0.000 0.840 98 Q CB -0.107 28.619 28.738 -0.021 0.000 0.898 98 Q HN 0.623 nan 8.270 nan 0.000 0.430 99 A N 0.614 123.404 122.820 -0.050 0.000 1.969 99 A HA -0.115 4.203 4.320 -0.002 0.000 0.218 99 A C 2.107 179.656 177.584 -0.058 0.000 1.169 99 A CA 0.766 52.776 52.037 -0.046 0.000 0.635 99 A CB -0.579 18.390 19.000 -0.051 0.000 0.810 99 A HN 0.403 nan 8.150 nan 0.000 0.445 100 L N -0.595 120.560 121.223 -0.113 0.000 2.156 100 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 100 L C 0.815 177.647 176.870 -0.064 0.000 1.095 100 L CA 0.595 55.341 54.840 -0.157 0.000 0.770 100 L CB -0.203 41.674 42.059 -0.303 0.000 0.914 100 L HN 0.482 nan 8.230 nan 0.000 0.439 101 Q N 1.519 121.301 119.800 -0.030 0.000 2.641 101 Q HA 0.081 4.420 4.340 -0.002 0.000 0.225 101 Q C -0.676 175.331 176.000 0.012 0.000 1.309 101 Q CA 0.284 56.087 55.803 -0.000 0.000 0.935 101 Q CB 0.185 28.928 28.738 0.010 0.000 1.557 101 Q HN 0.369 nan 8.270 nan 0.000 0.563 102 Q N 0.906 120.714 119.800 0.014 0.000 2.285 102 Q HA 0.192 4.531 4.340 -0.002 0.000 0.269 102 Q C -0.165 175.861 176.000 0.042 0.000 1.030 102 Q CA -0.253 55.575 55.803 0.041 0.000 0.788 102 Q CB 1.482 30.243 28.738 0.038 0.000 1.266 102 Q HN 0.471 nan 8.270 nan 0.000 0.438 103 N N 1.231 119.974 118.700 0.071 0.000 2.395 103 N HA 0.061 4.799 4.740 -0.002 0.000 0.175 103 N C 0.872 176.411 175.510 0.048 0.000 1.029 103 N CA 0.924 54.005 53.050 0.053 0.000 0.897 103 N CB 0.437 38.959 38.487 0.059 0.000 0.991 103 N HN 0.843 nan 8.380 nan 0.000 0.441 104 G N -0.079 108.776 108.800 0.091 0.000 2.574 104 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.286 104 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.286 104 G C 0.635 175.538 174.900 0.004 0.000 1.212 104 G CA 0.614 45.758 45.100 0.072 0.000 0.979 104 G HN 0.529 nan 8.290 nan 0.000 0.557 105 S N -0.914 114.761 115.700 -0.041 0.000 2.526 105 S HA 0.277 4.746 4.470 -0.002 0.000 0.220 105 S C 2.207 176.759 174.600 -0.080 0.000 1.017 105 S CA 1.203 59.345 58.200 -0.097 0.000 0.930 105 S CB 0.109 63.232 63.200 -0.128 0.000 0.856 105 S HN 2.052 nan 8.310 nan 0.000 0.497 106 S N 1.188 116.857 115.700 -0.052 0.000 2.537 106 S HA 0.038 4.507 4.470 -0.002 0.000 0.240 106 S C 1.496 176.068 174.600 -0.047 0.000 0.981 106 S CA 0.646 58.818 58.200 -0.046 0.000 0.948 106 S CB -0.673 62.508 63.200 -0.033 0.000 0.759 106 S HN 0.358 nan 8.310 nan 0.000 0.531 107 V N 0.751 120.635 119.914 -0.050 0.000 3.078 107 V HA 0.189 4.308 4.120 -0.002 0.000 0.265 107 V C 0.922 176.973 176.094 -0.072 0.000 1.122 107 V CA 0.842 63.110 62.300 -0.054 0.000 1.141 107 V CB -0.544 31.250 31.823 -0.048 0.000 0.735 107 V HN 0.512 nan 8.190 nan 0.000 0.498 108 L N -0.017 121.155 121.223 -0.085 0.000 2.479 108 L HA 0.311 4.650 4.340 -0.002 0.000 0.249 108 L C 1.123 177.952 176.870 -0.070 0.000 1.178 108 L CA 0.305 55.090 54.840 -0.091 0.000 0.811 108 L CB 1.213 43.204 42.059 -0.114 0.000 1.187 108 L HN 0.332 nan 8.230 nan 0.000 0.480 109 S N -0.573 115.087 115.700 -0.067 0.000 2.625 109 S HA 0.017 4.486 4.470 -0.002 0.000 0.262 109 S C 0.841 175.412 174.600 -0.049 0.000 1.223 109 S CA 0.018 58.186 58.200 -0.053 0.000 0.993 109 S CB 0.805 63.975 63.200 -0.050 0.000 1.051 109 S HN 0.671 nan 8.310 nan 0.000 0.562 110 E N 0.654 120.830 120.200 -0.039 0.000 2.015 110 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 110 E C 1.235 177.813 176.600 -0.036 0.000 0.991 110 E CA 1.973 58.353 56.400 -0.034 0.000 0.802 110 E CB -0.578 29.107 29.700 -0.026 0.000 0.759 110 E HN 0.682 nan 8.360 nan 0.000 0.447 111 D N 0.073 120.451 120.400 -0.037 0.000 2.123 111 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 111 D C 1.496 177.768 176.300 -0.047 0.000 0.976 111 D CA 1.032 55.010 54.000 -0.037 0.000 0.831 111 D CB -0.108 40.671 40.800 -0.035 0.000 0.974 111 D HN 0.182 nan 8.370 nan 0.000 0.469 112 K N 0.097 120.463 120.400 -0.058 0.000 2.574 112 K HA 0.063 4.382 4.320 -0.002 0.000 0.193 112 K C 1.571 178.121 176.600 -0.085 0.000 1.035 112 K CA 0.404 56.646 56.287 -0.075 0.000 0.982 112 K CB 0.228 32.676 32.500 -0.086 0.000 0.795 112 K HN -0.048 nan 8.250 nan 0.000 0.491 113 S N 0.123 115.782 115.700 -0.069 0.000 2.502 113 S HA 0.066 4.535 4.470 -0.002 0.000 0.228 113 S C 1.586 176.155 174.600 -0.053 0.000 1.061 113 S CA 0.090 58.249 58.200 -0.069 0.000 0.935 113 S CB 0.271 63.436 63.200 -0.059 0.000 0.809 113 S HN 0.145 nan 8.310 nan 0.000 0.510 114 K N 1.494 121.870 120.400 -0.041 0.000 2.103 114 K HA 0.079 4.398 4.320 -0.002 0.000 0.204 114 K C 2.304 178.886 176.600 -0.030 0.000 1.052 114 K CA 0.788 57.058 56.287 -0.029 0.000 0.945 114 K CB -0.084 32.403 32.500 -0.022 0.000 0.722 114 K HN 0.014 nan 8.250 nan 0.000 0.443 115 R N 1.357 121.835 120.500 -0.037 0.000 2.066 115 R HA -0.096 4.243 4.340 -0.002 0.000 0.232 115 R C 2.250 178.528 176.300 -0.037 0.000 1.131 115 R CA 1.123 57.202 56.100 -0.034 0.000 0.955 115 R CB -0.998 29.278 30.300 -0.040 0.000 0.851 115 R HN 0.133 nan 8.270 nan 0.000 0.432 116 L N 0.999 122.187 121.223 -0.059 0.000 1.989 116 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 116 L C 1.356 178.204 176.870 -0.036 0.000 1.071 116 L CA 2.138 56.938 54.840 -0.068 0.000 0.749 116 L CB -1.015 40.967 42.059 -0.129 0.000 0.890 116 L HN 0.255 nan 8.230 nan 0.000 0.431 117 N N -1.676 117.001 118.700 -0.038 0.000 2.443 117 N HA -0.143 4.596 4.740 -0.002 0.000 0.184 117 N C 1.435 176.941 175.510 -0.007 0.000 1.037 117 N CA 1.519 54.556 53.050 -0.021 0.000 0.896 117 N CB -0.032 38.442 38.487 -0.022 0.000 0.959 117 N HN 0.459 nan 8.380 nan 0.000 0.442 118 T N 0.417 114.967 114.554 -0.008 0.000 2.901 118 T HA 0.082 4.431 4.350 -0.002 0.000 0.252 118 T C 1.774 176.478 174.700 0.007 0.000 1.035 118 T CA 0.249 62.348 62.100 -0.000 0.000 1.142 118 T CB 0.086 68.952 68.868 -0.004 0.000 0.869 118 T HN 0.082 nan 8.240 nan 0.000 0.442 119 I N 1.898 122.474 120.570 0.010 0.000 2.113 119 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 119 I C 2.423 178.552 176.117 0.021 0.000 1.064 119 I CA 1.568 62.883 61.300 0.025 0.000 1.320 119 I CB -1.471 36.561 38.000 0.053 0.000 1.028 119 I HN 0.259 nan 8.210 nan 0.000 0.406 120 L N 0.145 121.385 121.223 0.028 0.000 2.042 120 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 120 L C 2.483 179.352 176.870 -0.002 0.000 1.076 120 L CA 1.481 56.329 54.840 0.014 0.000 0.749 120 L CB -0.687 41.386 42.059 0.023 0.000 0.893 120 L HN 0.415 nan 8.230 nan 0.000 0.432 121 N N -0.647 118.058 118.700 0.008 0.000 2.135 121 N HA -0.125 4.614 4.740 -0.002 0.000 0.186 121 N C 1.728 177.254 175.510 0.027 0.000 1.027 121 N CA 1.912 54.972 53.050 0.017 0.000 0.849 121 N CB 0.066 38.562 38.487 0.016 0.000 1.002 121 N HN 0.299 nan 8.380 nan 0.000 0.425 122 T N 1.843 116.410 114.554 0.021 0.000 2.684 122 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 122 T C 2.121 176.838 174.700 0.028 0.000 1.036 122 T CA 1.155 63.270 62.100 0.025 0.000 1.148 122 T CB -0.156 68.721 68.868 0.015 0.000 0.863 122 T HN 0.236 nan 8.240 nan 0.000 0.436 123 M N 1.129 120.737 119.600 0.013 0.000 2.108 123 M HA -0.123 4.356 4.480 -0.002 0.000 0.261 123 M C 2.787 179.109 176.300 0.036 0.000 1.066 123 M CA 1.345 56.650 55.300 0.007 0.000 1.107 123 M CB -0.597 31.977 32.600 -0.044 0.000 1.356 123 M HN 0.267 nan 8.290 nan 0.000 0.406 124 S N -0.154 115.557 115.700 0.018 0.000 2.370 124 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 124 S C 1.744 176.436 174.600 0.154 0.000 1.033 124 S CA 2.093 60.322 58.200 0.050 0.000 1.011 124 S CB -0.273 62.949 63.200 0.036 0.000 0.852 124 S HN 0.532 nan 8.310 nan 0.000 0.457 125 T N 1.540 116.166 114.554 0.120 0.000 2.978 125 T HA 0.201 4.550 4.350 -0.002 0.000 0.262 125 T C 1.729 176.501 174.700 0.120 0.000 1.063 125 T CA 0.917 63.095 62.100 0.131 0.000 1.140 125 T CB -0.259 68.665 68.868 0.093 0.000 0.886 125 T HN 0.388 nan 8.240 nan 0.000 0.470 126 I N 0.139 120.763 120.570 0.090 0.000 2.286 126 I HA -0.151 4.018 4.170 -0.002 0.000 0.248 126 I C 2.268 178.427 176.117 0.071 0.000 1.115 126 I CA 1.388 62.714 61.300 0.043 0.000 1.392 126 I CB -0.363 37.635 38.000 -0.002 0.000 1.065 126 I HN 0.165 nan 8.210 nan 0.000 0.418 127 Y N 1.744 122.074 120.300 0.050 0.000 2.133 127 Y HA -0.297 4.252 4.550 -0.002 0.000 0.287 127 Y C 2.870 178.949 175.900 0.299 0.000 1.134 127 Y CA 1.983 60.183 58.100 0.167 0.000 1.133 127 Y CB -0.201 38.373 38.460 0.189 0.000 0.987 127 Y HN 0.213 nan 8.280 nan 0.000 0.502 128 S N -2.436 113.518 115.700 0.424 0.000 2.489 128 S HA -0.076 4.393 4.470 -0.002 0.000 0.228 128 S C 1.423 176.154 174.600 0.217 0.000 0.995 128 S CA 1.231 59.651 58.200 0.367 0.000 0.934 128 S CB -0.487 62.934 63.200 0.369 0.000 0.771 128 S HN 0.454 nan 8.310 nan 0.000 0.522 129 T N 1.002 115.654 114.554 0.163 0.000 3.023 129 T HA 0.347 4.696 4.350 -0.002 0.000 0.253 129 T C 1.040 175.790 174.700 0.085 0.000 1.038 129 T CA 0.091 62.256 62.100 0.109 0.000 0.962 129 T CB 0.035 68.954 68.868 0.084 0.000 1.018 129 T HN 0.536 nan 8.240 nan 0.000 0.521 130 G N 3.154 112.000 108.800 0.077 0.000 2.265 130 G HA2 0.311 4.270 3.960 -0.002 0.000 0.240 130 G HA3 0.311 4.270 3.960 -0.002 0.000 0.240 130 G C -0.226 174.761 174.900 0.145 0.000 1.270 130 G CA -0.243 44.874 45.100 0.027 0.000 0.901 130 G HN 0.537 nan 8.290 nan 0.000 0.507 131 K N 0.343 120.795 120.400 0.086 0.000 2.469 131 K HA 0.684 5.003 4.320 -0.002 0.000 0.254 131 K C -0.857 175.794 176.600 0.084 0.000 0.939 131 K CA -1.036 55.319 56.287 0.113 0.000 0.812 131 K CB 2.357 34.909 32.500 0.086 0.000 1.301 131 K HN 0.561 nan 8.250 nan 0.000 0.433 132 V N -1.456 118.521 119.914 0.106 0.000 2.628 132 V HA 0.696 4.815 4.120 -0.002 0.000 0.306 132 V C -0.713 175.499 176.094 0.196 0.000 1.045 132 V CA -0.586 61.764 62.300 0.083 0.000 0.905 132 V CB 1.127 32.906 31.823 -0.073 0.000 0.997 132 V HN 0.960 nan 8.190 nan 0.000 0.436 133 c N 4.058 122.795 118.600 0.228 0.000 2.507 133 c HA 0.513 5.082 4.570 -0.002 0.000 0.319 133 c C 0.291 174.588 174.090 0.345 0.000 1.208 133 c CA -0.626 55.852 56.329 0.248 0.000 1.619 133 c CB 0.986 43.579 42.510 0.138 0.000 2.230 133 c HN 1.006 nan 8.230 nan 0.000 0.492 134 N N 2.401 121.250 118.700 0.248 0.000 2.454 134 N HA 0.050 4.789 4.740 -0.002 0.000 0.260 134 N C -1.498 174.051 175.510 0.064 0.000 1.218 134 N CA -0.821 52.267 53.050 0.064 0.000 0.904 134 N CB 1.193 39.584 38.487 -0.160 0.000 1.065 134 N HN 0.387 nan 8.380 nan 0.000 0.462 135 P HA -0.099 nan 4.420 nan 0.000 0.217 135 P C -0.120 177.174 177.300 -0.009 0.000 1.148 135 P CA 1.291 64.421 63.100 0.049 0.000 0.828 135 P CB 0.262 31.997 31.700 0.058 0.000 0.783 136 D N -2.102 118.257 120.400 -0.068 0.000 2.340 136 D HA 0.074 4.713 4.640 -0.002 0.000 0.217 136 D C 0.224 176.494 176.300 -0.049 0.000 1.081 136 D CA 0.430 54.392 54.000 -0.064 0.000 0.842 136 D CB -0.390 40.353 40.800 -0.096 0.000 0.934 136 D HN 0.223 nan 8.370 nan 0.000 0.511 137 N N 0.416 119.097 118.700 -0.031 0.000 3.151 137 N HA 0.055 4.794 4.740 -0.002 0.000 0.219 137 N C -2.591 172.930 175.510 0.018 0.000 1.434 137 N CA -0.766 52.277 53.050 -0.013 0.000 0.767 137 N CB 1.819 40.289 38.487 -0.029 0.000 1.564 137 N HN -0.278 nan 8.380 nan 0.000 0.612 138 P HA -0.094 nan 4.420 nan 0.000 0.239 138 P C 0.807 178.128 177.300 0.035 0.000 1.184 138 P CA 1.033 64.155 63.100 0.037 0.000 0.760 138 P CB 0.315 32.032 31.700 0.028 0.000 0.884 139 Q N -1.261 118.557 119.800 0.029 0.000 2.387 139 Q HA 0.092 4.431 4.340 -0.002 0.000 0.212 139 Q C 0.970 176.992 176.000 0.035 0.000 0.925 139 Q CA 0.039 55.858 55.803 0.028 0.000 0.901 139 Q CB -0.534 28.215 28.738 0.018 0.000 1.020 139 Q HN 0.098 nan 8.270 nan 0.000 0.545 140 E N 0.993 121.213 120.200 0.034 0.000 2.265 140 E HA 0.174 4.523 4.350 -0.002 0.000 0.272 140 E C -1.219 175.429 176.600 0.081 0.000 1.067 140 E CA -0.381 56.046 56.400 0.045 0.000 0.900 140 E CB 0.473 30.188 29.700 0.026 0.000 1.017 140 E HN 0.363 nan 8.360 nan 0.000 0.431 141 c N 4.907 123.561 118.600 0.089 0.000 2.561 141 c HA 0.598 5.167 4.570 -0.002 0.000 0.319 141 c C -0.382 173.780 174.090 0.120 0.000 1.198 141 c CA -0.847 55.555 56.329 0.121 0.000 1.665 141 c CB 0.641 43.208 42.510 0.095 0.000 2.258 141 c HN 0.673 nan 8.230 nan 0.000 0.493 142 L N 2.496 123.810 121.223 0.151 0.000 2.365 142 L HA 0.571 4.910 4.340 -0.002 0.000 0.273 142 L C -0.658 176.267 176.870 0.090 0.000 1.000 142 L CA -0.519 54.394 54.840 0.120 0.000 0.819 142 L CB 1.052 43.210 42.059 0.165 0.000 1.284 142 L HN 0.378 nan 8.230 nan 0.000 0.418 143 L N 1.481 122.737 121.223 0.056 0.000 2.439 143 L HA 0.242 4.581 4.340 -0.002 0.000 0.259 143 L C 0.948 177.785 176.870 -0.055 0.000 1.129 143 L CA 0.098 54.964 54.840 0.043 0.000 0.803 143 L CB 0.796 42.879 42.059 0.040 0.000 1.161 143 L HN 0.500 nan 8.230 nan 0.000 0.462 144 L N 0.832 121.959 121.223 -0.159 0.000 1.944 144 L HA -0.136 4.203 4.340 -0.002 0.000 0.218 144 L C 0.748 177.482 176.870 -0.227 0.000 1.075 144 L CA 1.699 56.269 54.840 -0.449 0.000 0.767 144 L CB -0.269 41.367 42.059 -0.706 0.000 0.890 144 L HN 0.733 nan 8.230 nan 0.000 0.434 145 E N -0.489 119.648 120.200 -0.106 0.000 2.174 145 E HA 0.217 4.566 4.350 -0.002 0.000 0.282 145 E C -1.856 174.728 176.600 -0.026 0.000 0.992 145 E CA -2.083 54.289 56.400 -0.047 0.000 0.803 145 E CB 1.148 30.838 29.700 -0.018 0.000 1.090 145 E HN 0.193 nan 8.360 nan 0.000 0.396 146 P HA 0.129 nan 4.420 nan 0.000 0.234 146 P C 1.127 178.416 177.300 -0.020 0.000 1.175 146 P CA 0.433 63.525 63.100 -0.014 0.000 0.801 146 P CB 0.343 32.045 31.700 0.003 0.000 0.891 147 G N 1.729 110.523 108.800 -0.010 0.000 2.628 147 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 147 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 147 G C 1.397 176.298 174.900 0.003 0.000 1.240 147 G CA 0.973 46.081 45.100 0.014 0.000 0.792 147 G HN 0.105 nan 8.290 nan 0.000 0.593 148 L N 1.135 122.322 121.223 -0.059 0.000 1.970 148 L HA -0.076 4.263 4.340 -0.002 0.000 0.212 148 L C 2.552 179.337 176.870 -0.141 0.000 1.071 148 L CA 1.831 56.596 54.840 -0.125 0.000 0.751 148 L CB -1.637 40.238 42.059 -0.306 0.000 0.889 148 L HN 0.375 nan 8.230 nan 0.000 0.432 149 N N -0.971 117.618 118.700 -0.184 0.000 2.096 149 N HA -0.271 4.468 4.740 -0.002 0.000 0.195 149 N C 1.807 177.285 175.510 -0.054 0.000 1.017 149 N CA 1.270 54.239 53.050 -0.135 0.000 0.870 149 N CB -0.044 38.390 38.487 -0.088 0.000 1.024 149 N HN 0.369 nan 8.380 nan 0.000 0.434 150 E N 1.453 121.639 120.200 -0.024 0.000 2.051 150 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 150 E C 2.030 178.641 176.600 0.018 0.000 0.991 150 E CA 0.904 57.309 56.400 0.007 0.000 0.799 150 E CB -0.157 29.553 29.700 0.017 0.000 0.748 150 E HN 0.389 nan 8.360 nan 0.000 0.449 151 I N 0.734 121.320 120.570 0.026 0.000 2.151 151 I HA -0.344 3.824 4.170 -0.002 0.000 0.243 151 I C 2.516 178.653 176.117 0.034 0.000 1.080 151 I CA 1.163 62.495 61.300 0.053 0.000 1.339 151 I CB -0.338 37.725 38.000 0.105 0.000 1.039 151 I HN 0.195 nan 8.210 nan 0.000 0.409 152 M N 0.091 119.686 119.600 -0.007 0.000 2.229 152 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 152 M C 2.388 178.693 176.300 0.008 0.000 1.063 152 M CA 1.556 56.846 55.300 -0.017 0.000 1.114 152 M CB -1.392 31.156 32.600 -0.086 0.000 1.387 152 M HN 0.270 nan 8.290 nan 0.000 0.420 153 A N -0.313 122.516 122.820 0.016 0.000 2.167 153 A HA -0.023 4.296 4.320 -0.002 0.000 0.214 153 A C 1.567 179.178 177.584 0.044 0.000 1.151 153 A CA 1.328 53.389 52.037 0.039 0.000 0.735 153 A CB -0.531 18.494 19.000 0.041 0.000 0.802 153 A HN 0.637 nan 8.150 nan 0.000 0.467 154 N N -2.265 116.460 118.700 0.042 0.000 2.066 154 N HA 0.065 4.804 4.740 -0.002 0.000 0.232 154 N C 0.286 175.825 175.510 0.048 0.000 1.316 154 N CA 0.358 53.434 53.050 0.043 0.000 0.847 154 N CB 0.546 39.055 38.487 0.037 0.000 1.165 154 N HN 0.174 nan 8.380 nan 0.000 0.471 155 S N 0.795 116.531 115.700 0.060 0.000 2.562 155 S HA 0.147 4.616 4.470 -0.002 0.000 0.281 155 S C 0.554 175.218 174.600 0.107 0.000 1.333 155 S CA -0.215 58.030 58.200 0.076 0.000 1.052 155 S CB 0.363 63.615 63.200 0.088 0.000 0.884 155 S HN 0.097 nan 8.310 nan 0.000 0.506 156 L N 3.425 124.703 121.223 0.091 0.000 2.728 156 L HA 0.400 4.739 4.340 -0.002 0.000 0.238 156 L C 0.612 177.602 176.870 0.201 0.000 1.143 156 L CA 0.488 55.376 54.840 0.081 0.000 0.937 156 L CB -0.487 41.535 42.059 -0.061 0.000 1.225 156 L HN 0.707 nan 8.230 nan 0.000 0.507 157 D N -1.173 119.348 120.400 0.200 0.000 2.396 157 D HA -0.043 4.596 4.640 -0.002 0.000 0.225 157 D C 1.072 177.503 176.300 0.217 0.000 1.121 157 D CA -0.373 53.747 54.000 0.200 0.000 0.853 157 D CB 1.130 42.004 40.800 0.124 0.000 1.043 157 D HN 0.123 nan 8.370 nan 0.000 0.500 158 Y N 5.233 125.601 120.300 0.113 0.000 2.030 158 Y HA -0.383 4.166 4.550 -0.002 0.000 0.272 158 Y C 1.761 177.641 175.900 -0.035 0.000 1.185 158 Y CA 2.096 60.126 58.100 -0.116 0.000 1.120 158 Y CB 0.012 38.151 38.460 -0.534 0.000 0.955 158 Y HN 0.463 nan 8.280 nan 0.000 0.495 159 N N 0.220 119.040 118.700 0.200 0.000 2.120 159 N HA -0.201 4.538 4.740 -0.002 0.000 0.188 159 N C 1.913 177.501 175.510 0.130 0.000 1.024 159 N CA 1.576 54.718 53.050 0.154 0.000 0.852 159 N CB -0.582 38.001 38.487 0.161 0.000 1.003 159 N HN 0.605 nan 8.380 nan 0.000 0.424 160 E N 1.080 121.357 120.200 0.128 0.000 2.058 160 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 160 E C 1.893 178.635 176.600 0.236 0.000 0.997 160 E CA 1.122 57.628 56.400 0.177 0.000 0.801 160 E CB 0.135 29.906 29.700 0.119 0.000 0.746 160 E HN 0.305 nan 8.360 nan 0.000 0.450 161 R N -0.087 120.484 120.500 0.119 0.000 2.075 161 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 161 R C 2.543 178.883 176.300 0.068 0.000 1.126 161 R CA 1.043 57.198 56.100 0.093 0.000 0.963 161 R CB -0.479 29.825 30.300 0.006 0.000 0.858 161 R HN 0.205 nan 8.270 nan 0.000 0.435 162 L N 0.533 121.680 121.223 -0.126 0.000 2.013 162 L HA -0.194 4.144 4.340 -0.002 0.000 0.212 162 L C 2.030 178.904 176.870 0.007 0.000 1.073 162 L CA 1.728 56.344 54.840 -0.374 0.000 0.753 162 L CB -0.832 40.942 42.059 -0.475 0.000 0.890 162 L HN 0.246 nan 8.230 nan 0.000 0.432 163 W N 0.456 121.735 121.300 -0.035 0.000 2.289 163 W HA -0.319 4.340 4.660 -0.002 0.000 0.328 163 W C 2.493 179.063 176.519 0.086 0.000 1.241 163 W CA 3.194 60.559 57.345 0.034 0.000 1.221 163 W CB -1.037 28.440 29.460 0.029 0.000 1.175 163 W HN 0.282 nan 8.180 nan 0.000 0.457 164 A N -0.012 122.783 122.820 -0.042 0.000 1.881 164 A HA -0.335 3.984 4.320 -0.002 0.000 0.219 164 A C 1.848 179.326 177.584 -0.176 0.000 1.215 164 A CA 2.283 54.130 52.037 -0.316 0.000 0.648 164 A CB -2.019 16.973 19.000 -0.014 0.000 0.832 164 A HN 0.735 nan 8.150 nan 0.000 0.455 165 W N 0.502 121.696 121.300 -0.177 0.000 2.304 165 W HA -0.277 4.382 4.660 -0.002 0.000 0.315 165 W C 2.231 178.734 176.519 -0.028 0.000 1.233 165 W CA 2.641 59.926 57.345 -0.101 0.000 1.261 165 W CB -0.021 29.399 29.460 -0.066 0.000 1.150 165 W HN 0.493 nan 8.180 nan 0.000 0.494 166 E N -0.340 119.995 120.200 0.225 0.000 2.102 166 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 166 E C 2.141 178.737 176.600 -0.007 0.000 0.971 166 E CA 2.023 58.542 56.400 0.198 0.000 0.821 166 E CB -0.611 29.241 29.700 0.253 0.000 0.777 166 E HN 0.127 nan 8.360 nan 0.000 0.460 167 S N 0.976 116.556 115.700 -0.200 0.000 2.368 167 S HA -0.214 4.255 4.470 -0.002 0.000 0.226 167 S C 1.656 176.156 174.600 -0.166 0.000 1.044 167 S CA 1.318 59.348 58.200 -0.283 0.000 1.062 167 S CB -1.085 61.694 63.200 -0.701 0.000 0.931 167 S HN 0.547 nan 8.310 nan 0.000 0.440 168 W N 2.470 123.559 121.300 -0.351 0.000 2.321 168 W HA -0.179 4.480 4.660 -0.002 0.000 0.306 168 W C 2.171 178.555 176.519 -0.226 0.000 1.217 168 W CA 1.555 58.722 57.345 -0.297 0.000 1.257 168 W CB -0.212 29.037 29.460 -0.351 0.000 1.145 168 W HN 0.264 nan 8.180 nan 0.000 0.509 169 R N -0.529 119.857 120.500 -0.190 0.000 2.240 169 R HA -0.053 4.285 4.340 -0.002 0.000 0.203 169 R C 2.581 178.810 176.300 -0.119 0.000 1.011 169 R CA 1.116 57.108 56.100 -0.180 0.000 1.007 169 R CB -0.267 29.974 30.300 -0.098 0.000 0.911 169 R HN -0.063 nan 8.270 nan 0.000 0.468 170 S N 0.048 115.678 115.700 -0.117 0.000 2.404 170 S HA -0.027 4.442 4.470 -0.002 0.000 0.223 170 S C 1.377 175.812 174.600 -0.274 0.000 1.040 170 S CA 0.674 58.754 58.200 -0.201 0.000 0.957 170 S CB 0.200 63.350 63.200 -0.083 0.000 0.826 170 S HN 0.160 nan 8.310 nan 0.000 0.491 171 E N 1.309 121.348 120.200 -0.269 0.000 2.004 171 E HA -0.054 4.295 4.350 -0.002 0.000 0.194 171 E C 2.448 178.832 176.600 -0.361 0.000 0.981 171 E CA 1.554 57.788 56.400 -0.276 0.000 0.842 171 E CB -1.390 28.162 29.700 -0.245 0.000 0.796 171 E HN 0.490 nan 8.360 nan 0.000 0.477 172 V N -0.231 119.342 119.914 -0.567 0.000 2.407 172 V HA -0.042 4.077 4.120 -0.002 0.000 0.248 172 V C 2.163 177.996 176.094 -0.434 0.000 1.055 172 V CA 2.355 64.296 62.300 -0.597 0.000 1.049 172 V CB -1.477 29.723 31.823 -1.040 0.000 0.662 172 V HN 0.252 nan 8.190 nan 0.000 0.455 173 G N 0.157 108.690 108.800 -0.444 0.000 2.421 173 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 173 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 173 G C 1.659 176.421 174.900 -0.230 0.000 1.171 173 G CA 1.044 45.971 45.100 -0.288 0.000 0.775 173 G HN 0.556 nan 8.290 nan 0.000 0.543 174 K N 0.013 120.236 120.400 -0.295 0.000 2.057 174 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 174 K C 2.744 179.234 176.600 -0.183 0.000 1.050 174 K CA 1.159 57.275 56.287 -0.285 0.000 0.935 174 K CB -0.213 32.060 32.500 -0.379 0.000 0.715 174 K HN 0.334 nan 8.250 nan 0.000 0.439 175 Q N 0.646 120.337 119.800 -0.181 0.000 2.096 175 Q HA -0.213 4.125 4.340 -0.002 0.000 0.208 175 Q C 2.155 178.107 176.000 -0.080 0.000 0.993 175 Q CA 1.621 57.349 55.803 -0.126 0.000 0.862 175 Q CB -0.264 28.392 28.738 -0.137 0.000 0.915 175 Q HN 0.301 nan 8.270 nan 0.000 0.416 176 L N 0.030 121.204 121.223 -0.082 0.000 2.201 176 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 176 L C 2.456 179.359 176.870 0.055 0.000 1.105 176 L CA 0.561 55.390 54.840 -0.018 0.000 0.775 176 L CB -0.266 41.767 42.059 -0.043 0.000 0.913 176 L HN 0.112 nan 8.230 nan 0.000 0.440 177 R N 0.899 121.415 120.500 0.028 0.000 2.112 177 R HA -0.180 4.159 4.340 -0.002 0.000 0.242 177 R C -0.640 175.733 176.300 0.122 0.000 1.137 177 R CA 2.150 58.313 56.100 0.105 0.000 0.944 177 R CB -1.723 28.596 30.300 0.032 0.000 0.857 177 R HN 0.193 nan 8.270 nan 0.000 0.435 178 P HA -0.065 nan 4.420 nan 0.000 0.216 178 P C 1.191 178.527 177.300 0.061 0.000 1.153 178 P CA 1.221 64.332 63.100 0.018 0.000 0.848 178 P CB -0.071 31.622 31.700 -0.012 0.000 0.787 179 L N -2.487 118.782 121.223 0.077 0.000 2.046 179 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 179 L C 2.613 179.582 176.870 0.165 0.000 1.077 179 L CA 1.631 56.524 54.840 0.088 0.000 0.747 179 L CB -1.442 40.652 42.059 0.059 0.000 0.896 179 L HN -0.099 nan 8.230 nan 0.000 0.432 180 Y N 0.794 121.172 120.300 0.129 0.000 2.181 180 Y HA -0.261 4.288 4.550 -0.002 0.000 0.288 180 Y C 2.543 178.718 175.900 0.458 0.000 1.146 180 Y CA 1.697 59.953 58.100 0.260 0.000 1.164 180 Y CB -0.086 38.543 38.460 0.281 0.000 0.982 180 Y HN 0.224 nan 8.280 nan 0.000 0.515 181 E N -0.317 120.122 120.200 0.398 0.000 2.085 181 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 181 E C 2.086 178.742 176.600 0.094 0.000 0.994 181 E CA 1.501 58.001 56.400 0.166 0.000 0.801 181 E CB -0.206 29.407 29.700 -0.146 0.000 0.743 181 E HN 0.585 nan 8.360 nan 0.000 0.453 182 E N -0.062 120.176 120.200 0.064 0.000 2.216 182 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 182 E C 1.856 178.458 176.600 0.003 0.000 0.988 182 E CA 0.343 56.751 56.400 0.014 0.000 0.834 182 E CB 0.018 29.722 29.700 0.006 0.000 0.772 182 E HN 0.312 nan 8.360 nan 0.000 0.479 183 Y N 0.428 120.654 120.300 -0.123 0.000 2.200 183 Y HA -0.187 4.362 4.550 -0.002 0.000 0.290 183 Y C 1.926 177.677 175.900 -0.250 0.000 1.137 183 Y CA 1.264 59.236 58.100 -0.213 0.000 1.163 183 Y CB -0.378 37.924 38.460 -0.263 0.000 0.988 183 Y HN -0.161 nan 8.280 nan 0.000 0.518 184 V N -0.022 119.808 119.914 -0.140 0.000 2.252 184 V HA -0.383 3.735 4.120 -0.002 0.000 0.249 184 V C 2.391 178.378 176.094 -0.177 0.000 1.056 184 V CA 2.169 64.417 62.300 -0.086 0.000 1.022 184 V CB -1.083 30.881 31.823 0.235 0.000 0.641 184 V HN 0.422 nan 8.190 nan 0.000 0.445 185 V N -0.544 119.304 119.914 -0.111 0.000 2.295 185 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 185 V C 2.274 178.245 176.094 -0.205 0.000 1.049 185 V CA 1.966 64.194 62.300 -0.120 0.000 1.024 185 V CB -0.579 31.198 31.823 -0.077 0.000 0.648 185 V HN 0.439 nan 8.190 nan 0.000 0.447 186 L N -0.683 120.393 121.223 -0.246 0.000 2.141 186 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 186 L C 2.504 179.115 176.870 -0.431 0.000 1.094 186 L CA 1.397 56.068 54.840 -0.283 0.000 0.763 186 L CB -0.351 41.568 42.059 -0.234 0.000 0.908 186 L HN 0.271 nan 8.230 nan 0.000 0.437 187 K N -0.392 119.620 120.400 -0.646 0.000 2.243 187 K HA -0.024 4.295 4.320 -0.002 0.000 0.201 187 K C 1.900 178.031 176.600 -0.782 0.000 1.051 187 K CA 0.423 56.118 56.287 -0.986 0.000 0.970 187 K CB 0.135 31.617 32.500 -1.696 0.000 0.755 187 K HN 0.121 nan 8.250 nan 0.000 0.465 188 N N 0.995 119.386 118.700 -0.516 0.000 2.106 188 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 188 N C 1.363 176.723 175.510 -0.248 0.000 1.029 188 N CA 1.157 54.020 53.050 -0.311 0.000 0.848 188 N CB -0.007 38.382 38.487 -0.164 0.000 1.007 188 N HN 0.277 nan 8.380 nan 0.000 0.423 189 E N 0.341 120.398 120.200 -0.238 0.000 2.097 189 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 189 E C 1.897 178.376 176.600 -0.201 0.000 1.000 189 E CA 0.910 57.197 56.400 -0.188 0.000 0.804 189 E CB -0.108 29.491 29.700 -0.168 0.000 0.740 189 E HN 0.274 nan 8.360 nan 0.000 0.454 190 M N 0.545 119.980 119.600 -0.275 0.000 2.175 190 M HA -0.131 4.348 4.480 -0.002 0.000 0.264 190 M C 2.184 178.352 176.300 -0.221 0.000 1.063 190 M CA 1.675 56.815 55.300 -0.267 0.000 1.119 190 M CB -0.378 32.003 32.600 -0.365 0.000 1.377 190 M HN 0.078 nan 8.290 nan 0.000 0.415 191 A N 1.258 123.925 122.820 -0.256 0.000 1.858 191 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 191 A C 2.155 179.775 177.584 0.060 0.000 1.190 191 A CA 1.912 53.892 52.037 -0.095 0.000 0.617 191 A CB -0.701 18.220 19.000 -0.132 0.000 0.827 191 A HN 0.642 nan 8.150 nan 0.000 0.443 192 R N -0.418 120.064 120.500 -0.031 0.000 2.096 192 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 192 R C 2.365 178.589 176.300 -0.127 0.000 1.127 192 R CA 1.138 57.218 56.100 -0.034 0.000 0.968 192 R CB -0.530 29.738 30.300 -0.053 0.000 0.861 192 R HN 0.496 nan 8.270 nan 0.000 0.440 193 A N 1.383 124.112 122.820 -0.152 0.000 2.019 193 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 193 A C 1.306 178.709 177.584 -0.302 0.000 1.164 193 A CA 1.300 53.202 52.037 -0.226 0.000 0.644 193 A CB -0.450 18.456 19.000 -0.156 0.000 0.805 193 A HN 0.408 nan 8.150 nan 0.000 0.449 194 N N -1.122 117.510 118.700 -0.113 0.000 2.295 194 N HA 0.205 4.944 4.740 -0.002 0.000 0.221 194 N C -0.936 174.588 175.510 0.024 0.000 1.129 194 N CA -0.148 52.921 53.050 0.031 0.000 0.836 194 N CB -0.050 38.628 38.487 0.319 0.000 1.040 194 N HN 0.607 nan 8.380 nan 0.000 0.494 195 H N -1.132 117.939 119.070 0.002 0.000 2.748 195 H HA -0.210 4.344 4.556 -0.002 0.000 0.322 195 H C -1.288 173.889 175.328 -0.251 0.000 1.208 195 H CA 0.599 56.580 56.048 -0.112 0.000 1.151 195 H CB -1.968 27.701 29.762 -0.154 0.000 1.505 195 H HN 0.336 nan 8.280 nan 0.000 0.429 196 Y N -1.008 119.341 120.300 0.082 0.000 2.536 196 Y HA 0.222 4.771 4.550 -0.002 0.000 0.347 196 Y C 1.538 177.456 175.900 0.030 0.000 1.000 196 Y CA -1.031 57.111 58.100 0.070 0.000 1.051 196 Y CB 1.299 39.831 38.460 0.119 0.000 1.259 196 Y HN 0.156 nan 8.280 nan 0.000 0.468 197 E N 0.990 121.309 120.200 0.198 0.000 2.058 197 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 197 E C -0.655 175.988 176.600 0.071 0.000 0.997 197 E CA 1.986 58.444 56.400 0.098 0.000 0.801 197 E CB 0.093 29.834 29.700 0.068 0.000 0.746 197 E HN 0.772 nan 8.360 nan 0.000 0.450 198 D N -3.482 116.960 120.400 0.070 0.000 2.692 198 D HA -0.009 4.630 4.640 -0.002 0.000 0.290 198 D C 0.018 176.273 176.300 -0.075 0.000 1.281 198 D CA -0.728 53.274 54.000 0.002 0.000 0.804 198 D CB -0.201 40.625 40.800 0.044 0.000 1.331 198 D HN -0.196 nan 8.370 nan 0.000 0.432 199 Y N 0.762 120.772 120.300 -0.483 0.000 2.256 199 Y HA 0.011 4.560 4.550 -0.002 0.000 0.288 199 Y C 2.137 177.601 175.900 -0.728 0.000 1.155 199 Y CA 2.302 59.873 58.100 -0.881 0.000 1.203 199 Y CB -0.682 36.837 38.460 -1.569 0.000 0.980 199 Y HN 0.605 nan 8.280 nan 0.000 0.530 200 G N -0.381 108.221 108.800 -0.329 0.000 2.459 200 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.217 200 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.217 200 G C 1.427 176.274 174.900 -0.089 0.000 1.183 200 G CA 1.209 46.359 45.100 0.083 0.000 0.776 200 G HN 0.450 nan 8.290 nan 0.000 0.552 201 D N -1.172 119.172 120.400 -0.094 0.000 2.144 201 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 201 D C 1.972 178.221 176.300 -0.084 0.000 0.984 201 D CA 0.786 54.755 54.000 -0.051 0.000 0.834 201 D CB -0.255 40.586 40.800 0.068 0.000 0.955 201 D HN 0.393 nan 8.370 nan 0.000 0.465 202 Y N -0.336 119.725 120.300 -0.399 0.000 2.070 202 Y HA -0.244 4.305 4.550 -0.002 0.000 0.280 202 Y C 1.898 177.587 175.900 -0.352 0.000 1.148 202 Y CA 1.974 59.613 58.100 -0.768 0.000 1.125 202 Y CB -0.398 37.660 38.460 -0.669 0.000 0.975 202 Y HN 0.054 nan 8.280 nan 0.000 0.492 203 W N 0.983 122.186 121.300 -0.161 0.000 2.338 203 W HA -0.143 4.516 4.660 -0.001 0.000 0.304 203 W C 2.469 178.990 176.519 0.004 0.000 1.212 203 W CA 1.634 58.928 57.345 -0.084 0.000 1.264 203 W CB -0.965 28.489 29.460 -0.010 0.000 1.142 203 W HN 0.151 nan 8.180 nan 0.000 0.512 204 R N -0.356 120.292 120.500 0.246 0.000 2.241 204 R HA -0.080 4.259 4.340 -0.002 0.000 0.224 204 R C 2.405 178.844 176.300 0.232 0.000 1.101 204 R CA 1.005 57.236 56.100 0.218 0.000 0.995 204 R CB -0.924 29.357 30.300 -0.031 0.000 0.870 204 R HN 0.181 nan 8.270 nan 0.000 0.463 205 G N 1.316 110.169 108.800 0.089 0.000 2.440 205 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 205 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 205 G C 1.090 176.042 174.900 0.087 0.000 1.154 205 G CA 0.836 45.980 45.100 0.072 0.000 0.767 205 G HN 0.315 nan 8.290 nan 0.000 0.552 206 D N -0.044 120.357 120.400 0.003 0.000 2.244 206 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 206 D C 1.592 177.804 176.300 -0.146 0.000 1.006 206 D CA 1.013 54.934 54.000 -0.130 0.000 0.888 206 D CB -0.089 40.538 40.800 -0.288 0.000 0.912 206 D HN 0.495 nan 8.370 nan 0.000 0.452 207 Y N 0.439 120.798 120.300 0.098 0.000 2.490 207 Y HA 0.182 4.730 4.550 -0.002 0.000 0.281 207 Y C 0.972 177.158 175.900 0.477 0.000 1.174 207 Y CA -0.115 58.082 58.100 0.161 0.000 1.295 207 Y CB 0.175 38.631 38.460 -0.006 0.000 1.062 207 Y HN -0.062 nan 8.280 nan 0.000 0.522 208 E N 0.941 121.407 120.200 0.443 0.000 2.354 208 E HA 0.397 4.746 4.350 -0.002 0.000 0.269 208 E C -1.250 175.518 176.600 0.281 0.000 1.036 208 E CA -0.231 56.403 56.400 0.391 0.000 0.876 208 E CB 0.838 30.696 29.700 0.264 0.000 1.009 208 E HN -0.128 nan 8.360 nan 0.000 0.416 209 V N 4.898 124.954 119.914 0.237 0.000 2.623 209 V HA 0.334 4.453 4.120 -0.002 0.000 0.304 209 V C -0.918 175.227 176.094 0.085 0.000 1.054 209 V CA -1.110 61.258 62.300 0.114 0.000 0.882 209 V CB 1.973 33.815 31.823 0.032 0.000 1.002 209 V HN 0.675 nan 8.190 nan 0.000 0.424 210 N N 2.911 121.641 118.700 0.051 0.000 2.354 210 N HA 0.612 5.351 4.740 -0.002 0.000 0.287 210 N C 0.336 175.857 175.510 0.019 0.000 1.016 210 N CA 0.100 53.170 53.050 0.034 0.000 0.871 210 N CB 2.094 40.596 38.487 0.024 0.000 1.299 210 N HN 1.189 nan 8.380 nan 0.000 0.482 211 G N 0.403 109.214 108.800 0.019 0.000 2.694 211 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.247 211 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.247 211 G C 0.264 175.178 174.900 0.023 0.000 0.989 211 G CA 0.256 45.365 45.100 0.015 0.000 1.252 211 G HN 0.770 nan 8.290 nan 0.000 0.483 212 V N -2.554 117.387 119.914 0.045 0.000 3.103 212 V HA 0.292 4.411 4.120 -0.002 0.000 0.250 212 V C 0.408 176.576 176.094 0.123 0.000 1.749 212 V CA 0.580 62.932 62.300 0.087 0.000 1.013 212 V CB -0.389 31.503 31.823 0.116 0.000 0.930 212 V HN 1.051 nan 8.190 nan 0.000 0.384 213 D N 1.314 121.752 120.400 0.064 0.000 7.535 213 D HA -0.037 4.602 4.640 -0.002 0.000 0.259 213 D C 1.215 177.472 176.300 -0.072 0.000 2.071 213 D CA 1.664 55.669 54.000 0.007 0.000 1.897 213 D CB -0.882 39.922 40.800 0.007 0.000 0.821 213 D HN 1.471 nan 8.370 nan 0.000 0.521 214 G N 1.936 110.643 108.800 -0.155 0.000 2.220 214 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.269 214 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.269 214 G C 0.535 175.125 174.900 -0.517 0.000 0.977 214 G CA 0.993 45.886 45.100 -0.344 0.000 0.634 214 G HN 0.594 nan 8.290 nan 0.000 0.539 215 Y N 0.859 121.125 120.300 -0.056 0.000 2.527 215 Y HA 0.352 4.901 4.550 -0.002 0.000 0.247 215 Y C 1.121 176.960 175.900 -0.101 0.000 1.138 215 Y CA -0.505 57.535 58.100 -0.101 0.000 1.228 215 Y CB 0.570 38.962 38.460 -0.113 0.000 1.252 215 Y HN 0.195 nan 8.280 nan 0.000 0.531 216 D N 0.149 120.582 120.400 0.055 0.000 2.368 216 D HA 0.100 4.739 4.640 -0.002 0.000 0.240 216 D C -1.164 175.206 176.300 0.116 0.000 1.169 216 D CA 0.788 54.825 54.000 0.060 0.000 0.906 216 D CB 0.623 41.442 40.800 0.031 0.000 1.187 216 D HN 0.119 nan 8.370 nan 0.000 0.435 217 Y N 0.250 120.565 120.300 0.024 0.000 2.348 217 Y HA 0.264 4.813 4.550 -0.002 0.000 0.321 217 Y C -0.712 175.272 175.900 0.141 0.000 1.163 217 Y CA -0.693 57.469 58.100 0.103 0.000 1.070 217 Y CB 1.135 39.711 38.460 0.194 0.000 1.250 217 Y HN 0.475 nan 8.280 nan 0.000 0.425 218 S N 4.654 120.330 115.700 -0.040 0.000 2.672 218 S HA 0.524 4.993 4.470 -0.002 0.000 0.276 218 S C 0.813 175.496 174.600 0.138 0.000 1.207 218 S CA -0.691 57.538 58.200 0.050 0.000 1.002 218 S CB 2.021 65.197 63.200 -0.039 0.000 0.998 218 S HN 0.906 nan 8.310 nan 0.000 0.542 219 R N 1.083 121.669 120.500 0.144 0.000 2.070 219 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 219 R C 2.384 178.718 176.300 0.056 0.000 1.138 219 R CA 1.472 57.662 56.100 0.151 0.000 0.936 219 R CB -1.184 29.194 30.300 0.130 0.000 0.839 219 R HN 0.873 nan 8.270 nan 0.000 0.429 220 G N 0.448 109.247 108.800 -0.002 0.000 2.586 220 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.215 220 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.215 220 G C 1.173 176.045 174.900 -0.046 0.000 1.128 220 G CA 0.075 45.147 45.100 -0.046 0.000 0.774 220 G HN 0.364 nan 8.290 nan 0.000 0.543 221 Q N -0.765 118.996 119.800 -0.066 0.000 2.389 221 Q HA 0.123 4.462 4.340 -0.002 0.000 0.204 221 Q C 2.219 178.220 176.000 0.002 0.000 0.944 221 Q CA 0.176 55.883 55.803 -0.160 0.000 0.908 221 Q CB -0.040 28.387 28.738 -0.520 0.000 1.002 221 Q HN 0.441 nan 8.270 nan 0.000 0.493 222 L N 0.391 121.717 121.223 0.172 0.000 2.044 222 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 222 L C 1.913 178.858 176.870 0.126 0.000 1.075 222 L CA 1.352 56.337 54.840 0.243 0.000 0.747 222 L CB -0.227 41.922 42.059 0.149 0.000 0.903 222 L HN 0.241 nan 8.230 nan 0.000 0.435 223 I N -0.135 120.455 120.570 0.034 0.000 2.091 223 I HA -0.384 3.785 4.170 -0.002 0.000 0.239 223 I C 2.522 178.719 176.117 0.133 0.000 1.061 223 I CA 1.984 63.343 61.300 0.097 0.000 1.317 223 I CB -0.571 37.421 38.000 -0.014 0.000 1.031 223 I HN 0.443 nan 8.210 nan 0.000 0.401 224 E N 1.119 121.369 120.200 0.085 0.000 2.086 224 E HA -0.318 4.030 4.350 -0.002 0.000 0.200 224 E C 1.775 178.456 176.600 0.134 0.000 1.012 224 E CA 2.113 58.568 56.400 0.091 0.000 0.812 224 E CB -0.076 29.645 29.700 0.035 0.000 0.743 224 E HN 0.441 nan 8.360 nan 0.000 0.453 225 D N -0.355 120.131 120.400 0.143 0.000 2.123 225 D HA -0.093 4.545 4.640 -0.002 0.000 0.200 225 D C 2.127 178.540 176.300 0.188 0.000 0.976 225 D CA 1.012 55.121 54.000 0.183 0.000 0.831 225 D CB 0.002 40.955 40.800 0.255 0.000 0.974 225 D HN 0.133 nan 8.370 nan 0.000 0.469 226 V N 1.610 121.595 119.914 0.118 0.000 2.287 226 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 226 V C 2.234 178.310 176.094 -0.030 0.000 1.053 226 V CA 1.781 64.059 62.300 -0.037 0.000 1.027 226 V CB -0.332 31.399 31.823 -0.154 0.000 0.646 226 V HN 0.212 nan 8.190 nan 0.000 0.447 227 E N -1.176 119.051 120.200 0.046 0.000 2.072 227 E HA -0.204 4.145 4.350 -0.002 0.000 0.190 227 E C 2.234 178.898 176.600 0.106 0.000 0.982 227 E CA 0.984 57.403 56.400 0.032 0.000 0.803 227 E CB -0.314 29.452 29.700 0.110 0.000 0.755 227 E HN 0.678 nan 8.360 nan 0.000 0.453 228 H N 0.599 119.710 119.070 0.068 0.000 2.390 228 H HA -0.121 4.434 4.556 -0.002 0.000 0.298 228 H C 2.026 177.395 175.328 0.069 0.000 1.106 228 H CA 1.832 57.919 56.048 0.064 0.000 1.297 228 H CB 0.202 30.006 29.762 0.070 0.000 1.375 228 H HN 0.086 nan 8.280 nan 0.000 0.509 229 T N -0.212 114.475 114.554 0.221 0.000 3.014 229 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 229 T C 1.570 176.363 174.700 0.155 0.000 1.078 229 T CA 0.471 62.693 62.100 0.203 0.000 1.135 229 T CB -0.420 68.620 68.868 0.287 0.000 0.895 229 T HN 0.267 nan 8.240 nan 0.000 0.480 230 F N 2.153 122.103 119.950 -0.000 0.000 2.259 230 F HA 0.086 4.612 4.527 -0.002 0.000 0.298 230 F C 2.169 177.900 175.800 -0.116 0.000 1.088 230 F CA 0.930 58.888 58.000 -0.070 0.000 1.358 230 F CB -0.148 38.648 39.000 -0.340 0.000 1.040 230 F HN 0.069 nan 8.300 nan 0.000 0.505 231 E N 0.706 120.780 120.200 -0.211 0.000 2.085 231 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 231 E C 2.067 178.498 176.600 -0.283 0.000 0.994 231 E CA 1.571 57.807 56.400 -0.273 0.000 0.801 231 E CB -0.440 29.142 29.700 -0.196 0.000 0.743 231 E HN 0.603 nan 8.360 nan 0.000 0.453 232 E N -0.097 119.967 120.200 -0.225 0.000 2.268 232 E HA -0.081 4.268 4.350 -0.002 0.000 0.195 232 E C 2.031 178.505 176.600 -0.209 0.000 0.995 232 E CA 0.411 56.702 56.400 -0.181 0.000 0.836 232 E CB -0.011 29.619 29.700 -0.118 0.000 0.763 232 E HN 0.311 nan 8.360 nan 0.000 0.491 233 I N 0.725 121.135 120.570 -0.266 0.000 3.030 233 I HA -0.134 4.035 4.170 -0.002 0.000 0.270 233 I C 2.104 178.050 176.117 -0.286 0.000 1.211 233 I CA 0.372 61.516 61.300 -0.260 0.000 1.479 233 I CB 0.013 37.898 38.000 -0.193 0.000 1.105 233 I HN -0.059 nan 8.210 nan 0.000 0.447 234 K N 1.179 121.347 120.400 -0.386 0.000 2.044 234 K HA -0.187 4.131 4.320 -0.002 0.000 0.210 234 K C -0.426 176.132 176.600 -0.070 0.000 1.049 234 K CA 1.825 57.958 56.287 -0.257 0.000 0.927 234 K CB -1.342 30.981 32.500 -0.295 0.000 0.713 234 K HN 0.261 nan 8.250 nan 0.000 0.443 235 P HA -0.173 nan 4.420 nan 0.000 0.215 235 P C 1.371 178.742 177.300 0.118 0.000 1.153 235 P CA 0.865 63.996 63.100 0.051 0.000 0.853 235 P CB 0.070 31.794 31.700 0.040 0.000 0.788 236 L N -1.384 119.701 121.223 -0.230 0.000 1.994 236 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 236 L C 2.421 179.345 176.870 0.091 0.000 1.071 236 L CA 1.849 56.567 54.840 -0.203 0.000 0.745 236 L CB -1.701 40.138 42.059 -0.367 0.000 0.892 236 L HN -0.082 nan 8.230 nan 0.000 0.431 237 Y N 0.497 120.782 120.300 -0.025 0.000 2.165 237 Y HA -0.279 4.270 4.550 -0.002 0.000 0.286 237 Y C 2.483 178.530 175.900 0.245 0.000 1.155 237 Y CA 2.208 60.354 58.100 0.077 0.000 1.164 237 Y CB -0.251 38.244 38.460 0.059 0.000 0.978 237 Y HN 0.399 nan 8.280 nan 0.000 0.513 238 E N -1.028 119.275 120.200 0.171 0.000 2.038 238 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 238 E C 2.197 178.838 176.600 0.067 0.000 1.000 238 E CA 1.511 57.978 56.400 0.111 0.000 0.803 238 E CB -0.298 29.393 29.700 -0.015 0.000 0.750 238 E HN 0.632 nan 8.360 nan 0.000 0.448 239 H N 0.253 119.408 119.070 0.141 0.000 2.321 239 H HA -0.130 4.425 4.556 -0.002 0.000 0.300 239 H C 2.397 177.834 175.328 0.182 0.000 1.087 239 H CA 1.034 57.175 56.048 0.154 0.000 1.319 239 H CB -0.297 29.582 29.762 0.196 0.000 1.379 239 H HN 0.193 nan 8.280 nan 0.000 0.501 240 L N 0.923 122.312 121.223 0.277 0.000 2.021 240 L HA -0.277 4.061 4.340 -0.002 0.000 0.215 240 L C 2.584 179.631 176.870 0.295 0.000 1.074 240 L CA 1.877 56.879 54.840 0.269 0.000 0.760 240 L CB -0.814 41.344 42.059 0.166 0.000 0.889 240 L HN 0.422 nan 8.230 nan 0.000 0.433 241 H N 0.007 119.101 119.070 0.041 0.000 2.289 241 H HA -0.201 4.354 4.556 -0.002 0.000 0.296 241 H C 2.024 177.375 175.328 0.038 0.000 1.091 241 H CA 2.100 58.154 56.048 0.009 0.000 1.274 241 H CB 0.082 29.742 29.762 -0.170 0.000 1.364 241 H HN 0.456 nan 8.280 nan 0.000 0.490 242 A N 0.452 123.447 122.820 0.293 0.000 1.883 242 A HA -0.258 4.060 4.320 -0.002 0.000 0.217 242 A C 2.481 180.137 177.584 0.120 0.000 1.186 242 A CA 1.808 53.963 52.037 0.197 0.000 0.624 242 A CB -1.446 17.605 19.000 0.085 0.000 0.822 242 A HN 0.658 nan 8.150 nan 0.000 0.444 243 Y N 0.928 121.259 120.300 0.051 0.000 2.114 243 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 243 Y C 2.571 178.468 175.900 -0.006 0.000 1.143 243 Y CA 2.429 60.546 58.100 0.029 0.000 1.135 243 Y CB -0.580 37.930 38.460 0.085 0.000 0.980 243 Y HN 0.231 nan 8.280 nan 0.000 0.499 244 V N 0.473 120.330 119.914 -0.095 0.000 2.407 244 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 244 V C 2.430 178.320 176.094 -0.338 0.000 1.055 244 V CA 2.312 64.444 62.300 -0.280 0.000 1.049 244 V CB -1.024 30.680 31.823 -0.198 0.000 0.662 244 V HN 0.480 nan 8.190 nan 0.000 0.455 245 R N 0.924 121.242 120.500 -0.303 0.000 2.082 245 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 245 R C 2.431 178.613 176.300 -0.198 0.000 1.136 245 R CA 2.236 58.179 56.100 -0.262 0.000 0.935 245 R CB -0.986 29.210 30.300 -0.173 0.000 0.842 245 R HN 0.592 nan 8.270 nan 0.000 0.430 246 A N 1.419 124.136 122.820 -0.171 0.000 1.903 246 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 246 A C 2.056 179.518 177.584 -0.203 0.000 1.191 246 A CA 1.977 53.917 52.037 -0.162 0.000 0.638 246 A CB -0.538 18.376 19.000 -0.143 0.000 0.823 246 A HN 0.291 nan 8.150 nan 0.000 0.451 247 K N -0.429 119.785 120.400 -0.310 0.000 2.057 247 K HA 0.001 4.320 4.320 -0.002 0.000 0.206 247 K C 1.938 178.426 176.600 -0.187 0.000 1.050 247 K CA 1.194 57.306 56.287 -0.292 0.000 0.935 247 K CB -0.691 31.556 32.500 -0.422 0.000 0.715 247 K HN 0.584 nan 8.250 nan 0.000 0.439 248 L N 0.520 121.643 121.223 -0.168 0.000 2.131 248 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 248 L C 2.534 179.423 176.870 0.032 0.000 1.092 248 L CA 0.907 55.723 54.840 -0.040 0.000 0.759 248 L CB -0.426 41.586 42.059 -0.079 0.000 0.903 248 L HN 0.173 nan 8.230 nan 0.000 0.435 249 M N -0.572 119.001 119.600 -0.045 0.000 2.159 249 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 249 M C 1.940 178.225 176.300 -0.026 0.000 1.063 249 M CA 1.532 56.819 55.300 -0.022 0.000 1.110 249 M CB -0.504 32.056 32.600 -0.067 0.000 1.374 249 M HN 0.319 nan 8.290 nan 0.000 0.411 250 N N 0.815 119.472 118.700 -0.071 0.000 2.142 250 N HA -0.063 4.676 4.740 -0.002 0.000 0.186 250 N C 1.813 177.253 175.510 -0.116 0.000 1.023 250 N CA 1.624 54.623 53.050 -0.084 0.000 0.852 250 N CB -0.409 38.019 38.487 -0.099 0.000 0.998 250 N HN 0.325 nan 8.380 nan 0.000 0.424 251 A N 0.708 123.426 122.820 -0.170 0.000 1.865 251 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 251 A C 0.386 177.685 177.584 -0.474 0.000 1.191 251 A CA 1.224 53.034 52.037 -0.378 0.000 0.623 251 A CB -0.713 17.994 19.000 -0.488 0.000 0.826 251 A HN 0.368 nan 8.150 nan 0.000 0.444 252 Y N -0.142 120.178 120.300 0.034 0.000 2.806 252 Y HA 0.355 4.904 4.550 -0.002 0.000 0.364 252 Y C -2.515 173.480 175.900 0.159 0.000 1.101 252 Y CA -3.103 55.092 58.100 0.158 0.000 1.256 252 Y CB -0.117 38.469 38.460 0.209 0.000 1.363 252 Y HN 0.137 nan 8.280 nan 0.000 0.592 253 P HA -0.148 nan 4.420 nan 0.000 0.257 253 P C 0.813 178.083 177.300 -0.050 0.000 1.162 253 P CA 1.720 64.835 63.100 0.025 0.000 0.762 253 P CB 0.626 32.316 31.700 -0.017 0.000 0.753 254 S N 1.361 117.015 115.700 -0.078 0.000 2.857 254 S HA -0.293 4.176 4.470 -0.002 0.000 0.268 254 S C 0.776 175.242 174.600 -0.223 0.000 1.297 254 S CA 1.071 59.168 58.200 -0.171 0.000 1.280 254 S CB -2.942 60.110 63.200 -0.247 0.000 1.562 254 S HN 0.429 nan 8.310 nan 0.000 0.661 255 Y N 0.883 121.179 120.300 -0.007 0.000 2.482 255 Y HA 0.575 5.124 4.550 -0.002 0.000 0.270 255 Y C 1.113 177.104 175.900 0.151 0.000 1.152 255 Y CA 0.158 58.263 58.100 0.008 0.000 1.292 255 Y CB 0.448 38.856 38.460 -0.086 0.000 1.070 255 Y HN 0.463 nan 8.280 nan 0.000 0.528 256 I N -0.954 119.688 120.570 0.120 0.000 2.498 256 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 256 I C -0.133 175.736 176.117 -0.414 0.000 1.032 256 I CA -0.874 60.328 61.300 -0.164 0.000 1.073 256 I CB 1.922 39.840 38.000 -0.138 0.000 1.251 256 I HN -0.262 nan 8.210 nan 0.000 0.426 257 S N 6.113 121.199 115.700 -1.024 0.000 2.565 257 S HA 0.330 4.799 4.470 -0.002 0.000 0.276 257 S C -1.796 172.496 174.600 -0.512 0.000 1.326 257 S CA -1.043 56.642 58.200 -0.860 0.000 1.045 257 S CB 0.864 63.186 63.200 -1.462 0.000 0.918 257 S HN 0.398 nan 8.310 nan 0.000 0.505 258 P HA 0.102 nan 4.420 nan 0.000 0.239 258 P C 0.647 177.884 177.300 -0.105 0.000 1.184 258 P CA 0.566 63.568 63.100 -0.162 0.000 0.760 258 P CB -0.316 31.314 31.700 -0.116 0.000 0.884 259 I N -6.815 113.625 120.570 -0.218 0.000 4.442 259 I HA 0.437 4.606 4.170 -0.002 0.000 0.331 259 I C 0.641 176.740 176.117 -0.031 0.000 1.364 259 I CA -0.392 60.819 61.300 -0.149 0.000 1.207 259 I CB 0.433 38.140 38.000 -0.490 0.000 1.298 259 I HN -0.290 nan 8.210 nan 0.000 0.463 260 G N 1.230 109.880 108.800 -0.250 0.000 2.504 260 G HA2 0.406 4.365 3.960 -0.002 0.000 0.288 260 G HA3 0.406 4.365 3.960 -0.002 0.000 0.288 260 G C -0.235 174.674 174.900 0.015 0.000 1.182 260 G CA -0.267 44.701 45.100 -0.219 0.000 0.894 260 G HN 0.333 nan 8.290 nan 0.000 0.521 261 C N -0.329 119.079 119.300 0.178 0.000 2.700 261 C HA 0.235 4.694 4.460 -0.002 0.000 0.397 261 C C 0.970 176.000 174.990 0.066 0.000 1.301 261 C CA -0.543 58.535 59.018 0.099 0.000 2.219 261 C CB -0.418 27.373 27.740 0.086 0.000 2.699 261 C HN 0.502 nan 8.230 nan 0.000 0.669 262 L N 3.760 124.963 121.223 -0.033 0.000 2.410 262 L HA 0.219 4.558 4.340 -0.002 0.000 0.273 262 L C -2.085 174.749 176.870 -0.060 0.000 1.152 262 L CA -1.158 53.592 54.840 -0.150 0.000 0.855 262 L CB -0.083 41.752 42.059 -0.373 0.000 1.129 262 L HN 0.395 nan 8.230 nan 0.000 0.463 263 P HA -0.006 nan 4.420 nan 0.000 0.267 263 P C 0.132 177.253 177.300 -0.299 0.000 1.209 263 P CA 0.028 63.052 63.100 -0.127 0.000 0.763 263 P CB 1.071 32.693 31.700 -0.131 0.000 0.816 264 A N 3.969 126.650 122.820 -0.232 0.000 2.121 264 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 264 A C 1.477 178.868 177.584 -0.321 0.000 1.154 264 A CA 1.177 53.138 52.037 -0.126 0.000 0.679 264 A CB -1.172 17.943 19.000 0.192 0.000 0.795 264 A HN 0.722 nan 8.150 nan 0.000 0.458 265 H N -1.289 117.293 119.070 -0.815 0.000 2.533 265 H HA 0.300 4.855 4.556 -0.002 0.000 0.271 265 H C 0.874 175.949 175.328 -0.423 0.000 1.000 265 H CA 0.210 55.873 56.048 -0.641 0.000 1.149 265 H CB -0.436 28.862 29.762 -0.773 0.000 1.375 265 H HN 0.452 nan 8.280 nan 0.000 0.582 266 L N 0.787 121.546 121.223 -0.774 0.000 2.728 266 L HA 0.211 4.550 4.340 -0.002 0.000 0.238 266 L C 1.248 177.886 176.870 -0.388 0.000 1.143 266 L CA 0.007 54.433 54.840 -0.691 0.000 0.937 266 L CB 0.323 41.822 42.059 -0.933 0.000 1.225 266 L HN 0.109 nan 8.230 nan 0.000 0.507 267 L N -0.251 120.808 121.223 -0.274 0.000 2.612 267 L HA 0.292 4.631 4.340 -0.002 0.000 0.230 267 L C 1.577 178.402 176.870 -0.074 0.000 1.140 267 L CA 0.650 55.332 54.840 -0.264 0.000 0.896 267 L CB -0.148 41.811 42.059 -0.166 0.000 1.065 267 L HN 0.409 nan 8.230 nan 0.000 0.447 268 G N 0.171 108.955 108.800 -0.026 0.000 2.279 268 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.223 268 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.223 268 G C -0.024 174.927 174.900 0.084 0.000 1.015 268 G CA 0.258 45.389 45.100 0.052 0.000 0.621 268 G HN 0.519 nan 8.290 nan 0.000 0.506 269 D N -1.484 118.980 120.400 0.108 0.000 2.758 269 D HA 0.664 5.303 4.640 -0.002 0.000 0.279 269 D C 1.279 177.541 176.300 -0.064 0.000 1.111 269 D CA -0.340 53.706 54.000 0.075 0.000 1.109 269 D CB -0.062 40.875 40.800 0.229 0.000 1.428 269 D HN 0.084 nan 8.370 nan 0.000 0.586 270 M N -0.713 118.620 119.600 -0.444 0.000 2.358 270 M HA 0.123 4.602 4.480 -0.002 0.000 0.264 270 M C 0.031 175.900 176.300 -0.720 0.000 1.064 270 M CA 1.476 56.190 55.300 -0.976 0.000 1.093 270 M CB -0.212 31.137 32.600 -2.085 0.000 1.401 270 M HN 0.585 nan 8.290 nan 0.000 0.440 271 W N -2.186 119.232 121.300 0.197 0.000 2.413 271 W HA 0.489 5.148 4.660 -0.002 0.000 0.288 271 W C 1.036 177.714 176.519 0.264 0.000 0.958 271 W CA 0.106 57.645 57.345 0.324 0.000 1.333 271 W CB -0.354 29.319 29.460 0.356 0.000 1.002 271 W HN 0.310 nan 8.180 nan 0.000 0.562 272 G N 2.099 111.094 108.800 0.326 0.000 2.149 272 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.235 272 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.235 272 G C 0.953 175.627 174.900 -0.376 0.000 1.018 272 G CA 0.436 45.665 45.100 0.215 0.000 0.728 272 G HN 0.255 nan 8.290 nan 0.000 0.508 273 R N -1.217 118.842 120.500 -0.735 0.000 2.120 273 R HA 0.186 4.525 4.340 -0.002 0.000 0.234 273 R C 0.094 175.741 176.300 -1.089 0.000 1.123 273 R CA 1.091 56.292 56.100 -1.499 0.000 0.975 273 R CB -0.017 29.685 30.300 -0.997 0.000 0.866 273 R HN 0.415 nan 8.270 nan 0.000 0.446 274 F N -2.152 117.733 119.950 -0.109 0.000 2.581 274 F HA 0.199 4.725 4.527 -0.002 0.000 0.311 274 F C -0.478 175.485 175.800 0.272 0.000 1.113 274 F CA -1.184 56.808 58.000 -0.014 0.000 0.935 274 F CB 1.340 40.337 39.000 -0.006 0.000 1.232 274 F HN -0.095 nan 8.300 nan 0.000 0.445 275 W N 1.429 122.841 121.300 0.187 0.000 3.345 275 W HA 0.079 4.738 4.660 -0.002 0.000 0.282 275 W C 1.617 178.220 176.519 0.140 0.000 1.302 275 W CA -0.269 57.155 57.345 0.133 0.000 1.724 275 W CB -1.750 27.777 29.460 0.110 0.000 1.104 275 W HN 0.459 nan 8.180 nan 0.000 0.694 276 T N 0.725 115.487 114.554 0.348 0.000 2.620 276 T HA -0.336 4.013 4.350 -0.002 0.000 0.267 276 T C 1.297 176.117 174.700 0.199 0.000 1.044 276 T CA 2.227 64.452 62.100 0.209 0.000 1.161 276 T CB -0.653 68.271 68.868 0.093 0.000 0.862 276 T HN 0.345 nan 8.240 nan 0.000 0.438 277 N N 1.018 119.827 118.700 0.181 0.000 2.609 277 N HA 0.095 4.834 4.740 -0.002 0.000 0.190 277 N C 1.175 176.768 175.510 0.138 0.000 1.157 277 N CA 0.143 53.279 53.050 0.144 0.000 0.918 277 N CB -0.349 38.203 38.487 0.109 0.000 0.978 277 N HN 0.378 nan 8.380 nan 0.000 0.448 278 L N -0.712 120.608 121.223 0.162 0.000 2.591 278 L HA 0.024 4.363 4.340 -0.002 0.000 0.228 278 L C 1.685 178.634 176.870 0.133 0.000 1.133 278 L CA 0.033 54.933 54.840 0.101 0.000 0.880 278 L CB -0.308 41.773 42.059 0.036 0.000 1.033 278 L HN 0.203 nan 8.230 nan 0.000 0.450 279 Y N 1.933 122.277 120.300 0.074 0.000 2.081 279 Y HA -0.404 4.145 4.550 -0.002 0.000 0.280 279 Y C 2.956 178.883 175.900 0.044 0.000 1.163 279 Y CA 1.954 60.096 58.100 0.071 0.000 1.135 279 Y CB -0.339 38.163 38.460 0.069 0.000 0.970 279 Y HN 0.321 nan 8.280 nan 0.000 0.498 280 S N 0.139 115.870 115.700 0.051 0.000 2.402 280 S HA -0.220 4.249 4.470 -0.002 0.000 0.233 280 S C 1.500 176.033 174.600 -0.111 0.000 1.030 280 S CA 1.728 59.902 58.200 -0.043 0.000 1.003 280 S CB -1.129 62.087 63.200 0.026 0.000 0.813 280 S HN 0.501 nan 8.310 nan 0.000 0.477 281 L N 0.332 121.500 121.223 -0.091 0.000 2.667 281 L HA 0.491 4.830 4.340 -0.002 0.000 0.232 281 L C 1.386 178.166 176.870 -0.151 0.000 1.138 281 L CA 0.536 55.304 54.840 -0.120 0.000 0.921 281 L CB -0.579 41.411 42.059 -0.116 0.000 1.180 281 L HN 0.399 nan 8.230 nan 0.000 0.487 282 T N -4.506 109.953 114.554 -0.159 0.000 3.043 282 T HA 0.229 4.578 4.350 -0.002 0.000 0.272 282 T C 0.533 175.169 174.700 -0.107 0.000 0.990 282 T CA 0.252 62.269 62.100 -0.137 0.000 0.897 282 T CB -0.205 68.653 68.868 -0.016 0.000 1.111 282 T HN 0.062 nan 8.240 nan 0.000 0.529 283 V N 4.300 124.000 119.914 -0.357 0.000 2.539 283 V HA 0.125 4.244 4.120 -0.002 0.000 0.300 283 V C -1.075 174.899 176.094 -0.200 0.000 1.019 283 V CA -1.062 60.943 62.300 -0.492 0.000 1.160 283 V CB 1.105 32.521 31.823 -0.679 0.000 0.901 283 V HN 0.123 nan 8.190 nan 0.000 0.481 284 P HA -0.087 nan 4.420 nan 0.000 0.213 284 P C -0.155 176.706 177.300 -0.732 0.000 1.170 284 P CA 1.620 64.422 63.100 -0.496 0.000 0.902 284 P CB 0.078 31.222 31.700 -0.926 0.000 0.789 285 F N -2.229 117.723 119.950 0.003 0.000 2.691 285 F HA 0.440 4.966 4.527 -0.002 0.000 0.371 285 F C 1.401 177.210 175.800 0.015 0.000 1.159 285 F CA -0.801 57.211 58.000 0.019 0.000 1.174 285 F CB 0.806 39.808 39.000 0.003 0.000 1.419 285 F HN -0.182 nan 8.300 nan 0.000 0.514 286 G N 0.573 109.448 108.800 0.125 0.000 2.572 286 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.216 286 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.216 286 G C 1.289 176.241 174.900 0.086 0.000 1.133 286 G CA 0.357 45.497 45.100 0.067 0.000 0.791 286 G HN 0.351 nan 8.290 nan 0.000 0.538 287 Q N 0.317 120.181 119.800 0.107 0.000 2.472 287 Q HA 0.090 4.429 4.340 -0.002 0.000 0.208 287 Q C 0.663 176.712 176.000 0.083 0.000 0.958 287 Q CA 0.499 56.351 55.803 0.080 0.000 0.932 287 Q CB 0.058 28.837 28.738 0.067 0.000 1.007 287 Q HN 0.247 nan 8.270 nan 0.000 0.508 288 K N 1.592 122.062 120.400 0.116 0.000 2.168 288 K HA 0.294 4.613 4.320 -0.002 0.000 0.258 288 K C -2.226 174.462 176.600 0.147 0.000 1.010 288 K CA -2.245 54.112 56.287 0.118 0.000 0.929 288 K CB -0.572 32.017 32.500 0.149 0.000 0.998 288 K HN -0.105 nan 8.250 nan 0.000 0.479 289 P HA 0.101 nan 4.420 nan 0.000 0.276 289 P C -0.237 177.188 177.300 0.209 0.000 1.253 289 P CA -0.161 63.065 63.100 0.211 0.000 0.766 289 P CB 0.202 32.102 31.700 0.333 0.000 0.845 290 N N 2.905 121.679 118.700 0.123 0.000 2.411 290 N HA -0.056 4.683 4.740 -0.002 0.000 0.261 290 N C 0.792 176.328 175.510 0.043 0.000 1.248 290 N CA -0.460 52.659 53.050 0.115 0.000 0.885 290 N CB 0.377 38.918 38.487 0.089 0.000 1.062 290 N HN 0.229 nan 8.380 nan 0.000 0.471 291 I N 1.617 122.240 120.570 0.087 0.000 3.111 291 I HA -0.074 4.095 4.170 -0.002 0.000 0.272 291 I C 0.644 176.717 176.117 -0.074 0.000 1.268 291 I CA 0.832 62.129 61.300 -0.004 0.000 1.467 291 I CB -1.077 36.986 38.000 0.105 0.000 1.087 291 I HN 0.553 nan 8.210 nan 0.000 0.467 292 D N 1.356 121.729 120.400 -0.045 0.000 2.393 292 D HA 0.071 4.710 4.640 -0.002 0.000 0.232 292 D C 1.214 177.452 176.300 -0.103 0.000 1.192 292 D CA -0.008 53.940 54.000 -0.088 0.000 0.882 292 D CB 1.088 41.874 40.800 -0.023 0.000 1.038 292 D HN 0.068 nan 8.370 nan 0.000 0.499 293 V N 1.806 121.611 119.914 -0.182 0.000 3.636 293 V HA 0.003 4.122 4.120 -0.002 0.000 0.279 293 V C 1.666 177.607 176.094 -0.256 0.000 1.263 293 V CA 0.329 62.474 62.300 -0.259 0.000 1.182 293 V CB -0.770 30.814 31.823 -0.398 0.000 0.955 293 V HN 0.337 nan 8.190 nan 0.000 0.443 294 T N 1.068 115.525 114.554 -0.162 0.000 2.635 294 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 294 T C 1.573 176.201 174.700 -0.119 0.000 1.040 294 T CA 2.377 64.405 62.100 -0.121 0.000 1.156 294 T CB -0.392 68.445 68.868 -0.052 0.000 0.863 294 T HN 0.602 nan 8.240 nan 0.000 0.430 295 D N 1.197 121.542 120.400 -0.091 0.000 2.097 295 D HA -0.039 4.600 4.640 -0.002 0.000 0.195 295 D C 2.468 178.700 176.300 -0.113 0.000 0.989 295 D CA 1.300 55.256 54.000 -0.073 0.000 0.827 295 D CB -0.589 40.188 40.800 -0.040 0.000 0.966 295 D HN 0.383 nan 8.370 nan 0.000 0.456 296 A N 0.948 123.671 122.820 -0.161 0.000 1.940 296 A HA -0.264 4.055 4.320 -0.002 0.000 0.221 296 A C 2.300 179.695 177.584 -0.315 0.000 1.190 296 A CA 2.040 53.943 52.037 -0.223 0.000 0.647 296 A CB -0.665 18.165 19.000 -0.283 0.000 0.821 296 A HN 0.203 nan 8.150 nan 0.000 0.457 297 M N -1.245 118.120 119.600 -0.392 0.000 2.123 297 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 297 M C 2.150 178.338 176.300 -0.187 0.000 1.069 297 M CA 1.397 56.388 55.300 -0.514 0.000 1.133 297 M CB -0.411 31.922 32.600 -0.444 0.000 1.356 297 M HN 0.248 nan 8.290 nan 0.000 0.415 298 V N 0.656 120.514 119.914 -0.092 0.000 2.287 298 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 298 V C 1.757 177.853 176.094 0.004 0.000 1.053 298 V CA 2.046 64.342 62.300 -0.007 0.000 1.027 298 V CB -0.793 31.025 31.823 -0.007 0.000 0.646 298 V HN 0.412 nan 8.190 nan 0.000 0.447 299 D N -0.290 120.091 120.400 -0.032 0.000 2.182 299 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 299 D C 2.184 178.495 176.300 0.018 0.000 0.986 299 D CA 1.169 55.162 54.000 -0.012 0.000 0.847 299 D CB -0.203 40.577 40.800 -0.034 0.000 0.942 299 D HN 0.563 nan 8.370 nan 0.000 0.467 300 Q N -0.495 119.315 119.800 0.018 0.000 2.320 300 Q HA 0.385 4.723 4.340 -0.002 0.000 0.201 300 Q C 0.392 176.541 176.000 0.248 0.000 0.910 300 Q CA 0.296 56.172 55.803 0.122 0.000 0.946 300 Q CB 0.627 29.437 28.738 0.120 0.000 1.062 300 Q HN 0.169 nan 8.270 nan 0.000 0.503 301 A N 0.276 123.208 122.820 0.186 0.000 2.687 301 A HA -0.182 4.137 4.320 -0.002 0.000 0.299 301 A C -0.632 177.126 177.584 0.290 0.000 1.497 301 A CA 0.279 52.431 52.037 0.191 0.000 0.751 301 A CB -2.096 16.979 19.000 0.124 0.000 1.048 301 A HN 0.468 nan 8.150 nan 0.000 0.464 302 W N 0.680 121.999 121.300 0.033 0.000 2.170 302 W HA 0.496 5.155 4.660 -0.002 0.000 0.336 302 W C 0.629 177.191 176.519 0.071 0.000 1.283 302 W CA 0.653 58.029 57.345 0.052 0.000 1.224 302 W CB 0.498 29.988 29.460 0.050 0.000 1.132 302 W HN 0.702 nan 8.180 nan 0.000 0.571 303 D N -0.028 120.497 120.400 0.209 0.000 2.533 303 D HA 0.513 5.152 4.640 -0.002 0.000 0.247 303 D C 0.784 177.214 176.300 0.216 0.000 1.056 303 D CA -0.392 53.719 54.000 0.185 0.000 1.054 303 D CB 0.437 41.307 40.800 0.118 0.000 1.400 303 D HN 0.330 nan 8.370 nan 0.000 0.533 304 A N -0.154 122.810 122.820 0.240 0.000 1.903 304 A HA -0.285 4.034 4.320 -0.002 0.000 0.219 304 A C 1.973 179.806 177.584 0.414 0.000 1.191 304 A CA 1.929 54.176 52.037 0.351 0.000 0.638 304 A CB -0.955 18.242 19.000 0.327 0.000 0.823 304 A HN 0.591 nan 8.150 nan 0.000 0.451 305 Q N -1.028 118.935 119.800 0.272 0.000 2.077 305 Q HA -0.262 4.077 4.340 -0.002 0.000 0.206 305 Q C 2.329 178.429 176.000 0.166 0.000 0.989 305 Q CA 2.231 58.171 55.803 0.228 0.000 0.853 305 Q CB -0.286 28.499 28.738 0.079 0.000 0.907 305 Q HN 0.619 nan 8.270 nan 0.000 0.418 306 R N 0.636 121.154 120.500 0.030 0.000 2.081 306 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 306 R C 2.163 178.404 176.300 -0.097 0.000 1.131 306 R CA 1.037 57.016 56.100 -0.202 0.000 0.960 306 R CB -0.495 29.485 30.300 -0.533 0.000 0.856 306 R HN 0.211 nan 8.270 nan 0.000 0.436 307 I N -0.072 120.590 120.570 0.154 0.000 2.142 307 I HA -0.252 3.917 4.170 -0.002 0.000 0.240 307 I C 2.042 178.225 176.117 0.110 0.000 1.078 307 I CA 1.622 63.068 61.300 0.243 0.000 1.343 307 I CB -1.203 36.877 38.000 0.134 0.000 1.046 307 I HN 0.066 nan 8.210 nan 0.000 0.405 308 F N 1.102 121.213 119.950 0.269 0.000 2.163 308 F HA -0.135 4.391 4.527 -0.002 0.000 0.297 308 F C 2.573 178.639 175.800 0.442 0.000 1.094 308 F CA 1.228 59.431 58.000 0.339 0.000 1.290 308 F CB -0.512 38.765 39.000 0.462 0.000 1.017 308 F HN -0.053 nan 8.300 nan 0.000 0.483 309 K N 0.573 121.313 120.400 0.567 0.000 2.097 309 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 309 K C 1.932 178.658 176.600 0.211 0.000 1.049 309 K CA 1.258 57.737 56.287 0.321 0.000 0.933 309 K CB -0.222 32.278 32.500 -0.001 0.000 0.717 309 K HN 0.077 nan 8.250 nan 0.000 0.442 310 E N -0.361 119.931 120.200 0.154 0.000 2.072 310 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 310 E C 1.647 178.367 176.600 0.199 0.000 0.985 310 E CA 1.423 57.928 56.400 0.175 0.000 0.801 310 E CB -0.251 29.591 29.700 0.237 0.000 0.750 310 E HN 0.323 nan 8.360 nan 0.000 0.452 311 A N 0.590 123.423 122.820 0.021 0.000 1.930 311 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 311 A C 2.162 179.861 177.584 0.192 0.000 1.175 311 A CA 1.612 53.466 52.037 -0.305 0.000 0.627 311 A CB -0.640 17.861 19.000 -0.832 0.000 0.815 311 A HN 0.406 nan 8.150 nan 0.000 0.443 312 E N 0.039 120.414 120.200 0.293 0.000 2.049 312 E HA -0.289 4.059 4.350 -0.002 0.000 0.198 312 E C 2.041 178.821 176.600 0.299 0.000 1.007 312 E CA 1.745 58.350 56.400 0.341 0.000 0.809 312 E CB -0.176 29.756 29.700 0.386 0.000 0.749 312 E HN 0.595 nan 8.360 nan 0.000 0.450 313 K N -0.398 120.145 120.400 0.238 0.000 2.113 313 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 313 K C 2.035 178.741 176.600 0.177 0.000 1.047 313 K CA 1.496 57.888 56.287 0.176 0.000 0.928 313 K CB -0.321 32.270 32.500 0.152 0.000 0.716 313 K HN 0.166 nan 8.250 nan 0.000 0.446 314 F N 0.353 120.346 119.950 0.071 0.000 2.102 314 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 314 F C 1.471 177.191 175.800 -0.133 0.000 1.105 314 F CA 1.517 59.497 58.000 -0.032 0.000 1.239 314 F CB -0.299 38.639 39.000 -0.104 0.000 0.991 314 F HN -0.057 nan 8.300 nan 0.000 0.474 315 F N -0.413 119.501 119.950 -0.060 0.000 2.325 315 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 315 F C 2.275 177.954 175.800 -0.201 0.000 1.090 315 F CA 0.916 58.792 58.000 -0.208 0.000 1.392 315 F CB -1.055 37.908 39.000 -0.062 0.000 1.053 315 F HN -0.197 nan 8.300 nan 0.000 0.521 316 V N -0.178 119.771 119.914 0.058 0.000 2.343 316 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 316 V C 2.550 178.598 176.094 -0.077 0.000 1.051 316 V CA 2.076 64.373 62.300 -0.006 0.000 1.036 316 V CB -0.973 30.866 31.823 0.026 0.000 0.654 316 V HN 0.521 nan 8.190 nan 0.000 0.451 317 S N 0.994 116.621 115.700 -0.122 0.000 2.419 317 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 317 S C 1.868 176.353 174.600 -0.191 0.000 1.016 317 S CA 1.684 59.799 58.200 -0.142 0.000 0.974 317 S CB -0.472 62.648 63.200 -0.133 0.000 0.786 317 S HN 0.632 nan 8.310 nan 0.000 0.492 318 V N -2.445 117.300 119.914 -0.281 0.000 3.541 318 V HA 0.630 4.749 4.120 -0.002 0.000 0.267 318 V C 1.653 177.655 176.094 -0.154 0.000 1.213 318 V CA 0.570 62.728 62.300 -0.236 0.000 1.149 318 V CB -0.791 30.843 31.823 -0.315 0.000 0.822 318 V HN 0.822 nan 8.190 nan 0.000 0.462 319 G N 0.082 108.799 108.800 -0.139 0.000 2.229 319 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.189 319 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.189 319 G C -0.114 174.682 174.900 -0.174 0.000 1.000 319 G CA -0.057 44.959 45.100 -0.140 0.000 0.663 319 G HN 0.496 nan 8.290 nan 0.000 0.493 320 L N 2.226 123.366 121.223 -0.138 0.000 2.456 320 L HA 0.500 4.839 4.340 -0.002 0.000 0.257 320 L C -1.264 175.533 176.870 -0.121 0.000 1.162 320 L CA -2.127 52.620 54.840 -0.156 0.000 0.808 320 L CB 0.387 42.411 42.059 -0.059 0.000 1.136 320 L HN -0.036 nan 8.230 nan 0.000 0.466 321 P HA 0.068 nan 4.420 nan 0.000 0.274 321 P C -0.861 176.392 177.300 -0.079 0.000 1.246 321 P CA -0.481 62.555 63.100 -0.106 0.000 0.795 321 P CB 0.436 32.064 31.700 -0.120 0.000 1.006 322 N N 0.491 119.174 118.700 -0.028 0.000 2.231 322 N HA 0.058 4.797 4.740 -0.002 0.000 0.223 322 N C 0.693 176.162 175.510 -0.070 0.000 1.329 322 N CA 0.149 53.211 53.050 0.020 0.000 0.889 322 N CB 0.101 38.647 38.487 0.097 0.000 1.125 322 N HN 0.375 nan 8.380 nan 0.000 0.447 323 M N 0.476 120.026 119.600 -0.084 0.000 2.226 323 M HA 0.041 4.520 4.480 -0.002 0.000 0.324 323 M C 0.958 177.252 176.300 -0.010 0.000 1.112 323 M CA -0.036 55.075 55.300 -0.315 0.000 1.176 323 M CB -0.246 31.816 32.600 -0.897 0.000 1.430 323 M HN 0.550 nan 8.290 nan 0.000 0.462 324 T N -1.360 113.195 114.554 0.002 0.000 2.904 324 T HA 0.130 4.479 4.350 -0.002 0.000 0.290 324 T C 1.007 175.848 174.700 0.235 0.000 1.018 324 T CA -0.697 61.483 62.100 0.133 0.000 1.075 324 T CB 1.293 70.249 68.868 0.146 0.000 0.986 324 T HN 0.714 nan 8.240 nan 0.000 0.523 325 Q N 1.731 121.666 119.800 0.224 0.000 2.133 325 Q HA -0.178 4.161 4.340 -0.002 0.000 0.208 325 Q C 2.130 178.247 176.000 0.194 0.000 0.991 325 Q CA 2.474 58.419 55.803 0.238 0.000 0.867 325 Q CB -1.230 27.593 28.738 0.142 0.000 0.911 325 Q HN 0.997 nan 8.270 nan 0.000 0.417 326 G N 0.387 109.261 108.800 0.122 0.000 2.440 326 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 326 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 326 G C 1.214 176.124 174.900 0.016 0.000 1.154 326 G CA 0.792 45.924 45.100 0.053 0.000 0.767 326 G HN 0.525 nan 8.290 nan 0.000 0.552 327 F N 0.294 120.177 119.950 -0.111 0.000 2.095 327 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 327 F C 2.367 177.985 175.800 -0.304 0.000 1.104 327 F CA 1.678 59.513 58.000 -0.275 0.000 1.232 327 F CB -0.242 38.496 39.000 -0.437 0.000 0.987 327 F HN 0.238 nan 8.300 nan 0.000 0.475 328 W N 0.910 122.250 121.300 0.067 0.000 2.409 328 W HA -0.052 4.607 4.660 -0.002 0.000 0.299 328 W C 2.431 178.873 176.519 -0.129 0.000 1.203 328 W CA 1.184 58.496 57.345 -0.055 0.000 1.298 328 W CB -0.550 28.966 29.460 0.092 0.000 1.127 328 W HN 0.011 nan 8.180 nan 0.000 0.528 329 E N 0.066 120.340 120.200 0.124 0.000 2.106 329 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 329 E C 1.559 178.130 176.600 -0.049 0.000 0.984 329 E CA 1.095 57.519 56.400 0.040 0.000 0.806 329 E CB -0.225 29.496 29.700 0.035 0.000 0.750 329 E HN 0.289 nan 8.360 nan 0.000 0.458 330 N N -0.240 118.374 118.700 -0.144 0.000 2.348 330 N HA 0.058 4.797 4.740 -0.002 0.000 0.183 330 N C 0.166 175.530 175.510 -0.243 0.000 1.094 330 N CA 0.119 53.043 53.050 -0.211 0.000 0.885 330 N CB 0.577 38.880 38.487 -0.307 0.000 1.065 330 N HN -0.132 nan 8.380 nan 0.000 0.472 331 S N 0.901 116.378 115.700 -0.372 0.000 2.584 331 S HA 0.159 4.628 4.470 -0.002 0.000 0.270 331 S C 0.366 174.904 174.600 -0.102 0.000 1.346 331 S CA -0.185 57.804 58.200 -0.353 0.000 1.018 331 S CB 0.831 63.476 63.200 -0.925 0.000 0.899 331 S HN 0.217 nan 8.310 nan 0.000 0.542 332 M N 4.160 123.767 119.600 0.011 0.000 2.027 332 M HA 0.284 4.763 4.480 -0.002 0.000 0.329 332 M C -0.886 175.338 176.300 -0.126 0.000 0.971 332 M CA -0.663 54.598 55.300 -0.066 0.000 0.933 332 M CB 0.195 32.720 32.600 -0.124 0.000 1.392 332 M HN 0.421 nan 8.290 nan 0.000 0.394 333 L N 3.184 124.322 121.223 -0.142 0.000 2.592 333 L HA 0.276 4.615 4.340 -0.002 0.000 0.227 333 L C 0.359 177.256 176.870 0.045 0.000 1.127 333 L CA 0.602 55.370 54.840 -0.119 0.000 0.884 333 L CB -1.174 40.773 42.059 -0.186 0.000 1.065 333 L HN 0.677 nan 8.230 nan 0.000 0.457 334 T N -3.895 110.669 114.554 0.017 0.000 2.868 334 T HA 0.294 4.643 4.350 -0.002 0.000 0.306 334 T C -0.684 174.015 174.700 -0.002 0.000 1.224 334 T CA -0.930 61.193 62.100 0.038 0.000 1.012 334 T CB 2.336 71.234 68.868 0.049 0.000 1.221 334 T HN -0.209 nan 8.240 nan 0.000 0.499 335 D N 1.655 122.057 120.400 0.004 0.000 2.417 335 D HA 0.233 4.872 4.640 -0.002 0.000 0.250 335 D C -1.165 175.121 176.300 -0.023 0.000 1.166 335 D CA -1.597 52.391 54.000 -0.021 0.000 0.881 335 D CB 1.275 42.069 40.800 -0.009 0.000 1.164 335 D HN 0.203 nan 8.370 nan 0.000 0.467 336 P HA 0.117 nan 4.420 nan 0.000 0.226 336 P C 0.525 177.809 177.300 -0.027 0.000 1.153 336 P CA 0.730 63.808 63.100 -0.037 0.000 0.777 336 P CB 0.161 31.827 31.700 -0.057 0.000 0.794 337 G N 0.205 108.988 108.800 -0.027 0.000 2.466 337 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.218 337 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.218 337 G C -0.913 173.971 174.900 -0.025 0.000 1.237 337 G CA -0.264 44.825 45.100 -0.019 0.000 0.954 337 G HN 0.473 nan 8.290 nan 0.000 0.580 338 N N -0.002 118.687 118.700 -0.018 0.000 2.489 338 N HA 0.526 5.265 4.740 -0.002 0.000 0.284 338 N C 0.240 175.738 175.510 -0.021 0.000 1.158 338 N CA 0.263 53.301 53.050 -0.020 0.000 0.965 338 N CB 1.865 40.345 38.487 -0.012 0.000 1.195 338 N HN 1.849 nan 8.380 nan 0.000 0.506 339 V N -0.291 119.608 119.914 -0.024 0.000 3.964 339 V HA -0.209 3.910 4.120 -0.002 0.000 0.444 339 V C -0.142 175.930 176.094 -0.037 0.000 0.680 339 V CA 1.135 63.419 62.300 -0.026 0.000 1.854 339 V CB -2.194 29.619 31.823 -0.018 0.000 2.264 339 V HN 1.215 nan 8.190 nan 0.000 0.491 340 Q N 1.359 121.129 119.800 -0.050 0.000 2.134 340 Q HA -0.106 4.233 4.340 -0.002 0.000 0.292 340 Q C -0.655 175.293 176.000 -0.086 0.000 0.967 340 Q CA 0.905 56.665 55.803 -0.072 0.000 0.605 340 Q CB -0.002 28.697 28.738 -0.065 0.000 0.756 340 Q HN 0.862 nan 8.270 nan 0.000 0.322 341 K N 1.421 121.755 120.400 -0.109 0.000 2.316 341 K HA 0.945 5.264 4.320 -0.002 0.000 0.251 341 K C -0.831 175.668 176.600 -0.169 0.000 0.934 341 K CA -0.224 55.995 56.287 -0.115 0.000 0.802 341 K CB 2.138 34.586 32.500 -0.088 0.000 1.171 341 K HN 0.461 nan 8.250 nan 0.000 0.426 342 A N 0.944 123.670 122.820 -0.158 0.000 2.532 342 A HA 0.595 4.914 4.320 -0.002 0.000 0.290 342 A C -0.954 176.546 177.584 -0.142 0.000 1.143 342 A CA -0.824 51.094 52.037 -0.197 0.000 0.728 342 A CB 1.442 20.311 19.000 -0.218 0.000 1.317 342 A HN 0.534 nan 8.150 nan 0.000 0.414 343 V N -0.757 119.087 119.914 -0.117 0.000 2.432 343 V HA 0.359 4.478 4.120 -0.002 0.000 0.271 343 V C 0.530 176.564 176.094 -0.100 0.000 1.046 343 V CA -0.100 62.165 62.300 -0.058 0.000 0.945 343 V CB 0.008 31.899 31.823 0.113 0.000 0.992 343 V HN 0.874 nan 8.190 nan 0.000 0.471 344 c N 4.055 122.546 118.600 -0.183 0.000 2.594 344 c HA 0.214 4.783 4.570 -0.002 0.000 0.265 344 c C 1.253 175.295 174.090 -0.080 0.000 1.351 344 c CA -0.002 56.250 56.329 -0.128 0.000 1.744 344 c CB -1.982 40.461 42.510 -0.112 0.000 1.890 344 c HN 1.018 nan 8.230 nan 0.000 0.551 345 H N 1.779 120.854 119.070 0.007 0.000 3.231 345 H HA 0.032 4.587 4.556 -0.002 0.000 0.280 345 H C -2.268 173.076 175.328 0.027 0.000 0.901 345 H CA -0.555 55.470 56.048 -0.039 0.000 1.414 345 H CB -0.200 29.474 29.762 -0.147 0.000 1.433 345 H HN 0.254 nan 8.280 nan 0.000 0.549 346 P HA -0.032 nan 4.420 nan 0.000 0.263 346 P C -0.612 176.804 177.300 0.193 0.000 1.195 346 P CA 0.318 63.523 63.100 0.175 0.000 0.762 346 P CB 0.715 32.504 31.700 0.148 0.000 0.799 347 T N 0.101 114.822 114.554 0.279 0.000 2.933 347 T HA 0.731 5.079 4.350 -0.002 0.000 0.305 347 T C -0.878 174.062 174.700 0.399 0.000 1.092 347 T CA -1.035 61.235 62.100 0.283 0.000 1.008 347 T CB 1.936 71.048 68.868 0.407 0.000 1.102 347 T HN 0.215 nan 8.240 nan 0.000 0.469 348 A N 2.071 125.014 122.820 0.205 0.000 2.322 348 A HA 0.607 4.925 4.320 -0.002 0.000 0.327 348 A C -1.063 176.642 177.584 0.201 0.000 1.394 348 A CA -0.876 51.315 52.037 0.258 0.000 0.921 348 A CB -0.149 18.954 19.000 0.173 0.000 1.153 348 A HN 0.741 nan 8.150 nan 0.000 0.523 349 W N 1.305 122.707 121.300 0.170 0.000 2.316 349 W HA 0.455 5.114 4.660 -0.002 0.000 0.311 349 W C 0.032 176.637 176.519 0.142 0.000 1.217 349 W CA 0.112 57.547 57.345 0.149 0.000 1.199 349 W CB 1.148 30.727 29.460 0.197 0.000 1.202 349 W HN 0.648 nan 8.180 nan 0.000 0.528 350 D N 3.411 123.960 120.400 0.247 0.000 2.517 350 D HA 0.151 4.790 4.640 -0.002 0.000 0.301 350 D C 0.599 176.936 176.300 0.061 0.000 1.202 350 D CA -0.209 53.901 54.000 0.183 0.000 0.910 350 D CB 0.294 41.235 40.800 0.236 0.000 1.021 350 D HN 0.186 nan 8.370 nan 0.000 0.499 351 L N 1.542 122.796 121.223 0.052 0.000 2.191 351 L HA 0.229 4.568 4.340 -0.002 0.000 0.212 351 L C 1.596 178.553 176.870 0.146 0.000 1.103 351 L CA 1.359 56.248 54.840 0.081 0.000 0.769 351 L CB -0.722 41.336 42.059 -0.002 0.000 0.908 351 L HN 0.585 nan 8.230 nan 0.000 0.438 352 G N -1.625 107.195 108.800 0.033 0.000 2.423 352 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.684 352 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.684 352 G C -0.502 174.295 174.900 -0.171 0.000 1.309 352 G CA -0.586 44.530 45.100 0.026 0.000 0.950 352 G HN 0.061 nan 8.290 nan 0.000 0.587 353 K N -0.946 119.318 120.400 -0.226 0.000 3.177 353 K HA -0.149 4.170 4.320 -0.002 0.000 0.266 353 K C 1.399 177.821 176.600 -0.297 0.000 0.937 353 K CA 1.642 57.740 56.287 -0.315 0.000 0.702 353 K CB -1.710 30.435 32.500 -0.591 0.000 1.365 353 K HN 2.731 nan 8.250 nan 0.000 0.466 354 G N 1.216 109.829 108.800 -0.311 0.000 2.258 354 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.274 354 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.274 354 G C -0.289 174.297 174.900 -0.523 0.000 1.021 354 G CA 0.563 45.442 45.100 -0.369 0.000 0.798 354 G HN 0.635 nan 8.290 nan 0.000 0.507 355 D N 0.045 120.087 120.400 -0.597 0.000 2.443 355 D HA 0.531 5.170 4.640 -0.002 0.000 0.221 355 D C -0.072 175.926 176.300 -0.504 0.000 1.097 355 D CA -0.567 53.221 54.000 -0.352 0.000 0.865 355 D CB -0.194 40.580 40.800 -0.043 0.000 1.034 355 D HN 0.116 nan 8.370 nan 0.000 0.511 356 F N 3.446 123.402 119.950 0.010 0.000 2.469 356 F HA 0.582 5.108 4.527 -0.002 0.000 0.332 356 F C 0.901 176.727 175.800 0.044 0.000 1.103 356 F CA -0.907 57.117 58.000 0.040 0.000 0.979 356 F CB 1.528 40.549 39.000 0.035 0.000 1.137 356 F HN 0.145 nan 8.300 nan 0.000 0.463 357 R N 1.987 122.626 120.500 0.232 0.000 2.752 357 R HA 0.763 5.102 4.340 -0.002 0.000 0.271 357 R C -1.977 174.470 176.300 0.246 0.000 1.026 357 R CA -1.034 55.102 56.100 0.060 0.000 0.901 357 R CB 1.989 32.020 30.300 -0.448 0.000 1.243 357 R HN 0.584 nan 8.270 nan 0.000 0.463 358 I N 1.798 122.432 120.570 0.106 0.000 2.433 358 I HA 0.274 4.443 4.170 -0.002 0.000 0.292 358 I C -0.985 175.237 176.117 0.176 0.000 1.001 358 I CA -1.315 60.130 61.300 0.241 0.000 1.119 358 I CB 2.057 40.201 38.000 0.239 0.000 1.289 358 I HN 0.397 nan 8.210 nan 0.000 0.438 359 L N 8.313 129.709 121.223 0.288 0.000 2.265 359 L HA 0.650 4.989 4.340 -0.002 0.000 0.289 359 L C -0.905 176.032 176.870 0.112 0.000 1.033 359 L CA 0.069 54.945 54.840 0.059 0.000 0.814 359 L CB 0.865 42.807 42.059 -0.195 0.000 1.203 359 L HN 0.670 nan 8.230 nan 0.000 0.423 360 M N 5.096 124.731 119.600 0.058 0.000 2.325 360 M HA 0.274 4.753 4.480 -0.002 0.000 0.285 360 M C -1.270 175.086 176.300 0.093 0.000 1.119 360 M CA -0.418 54.961 55.300 0.132 0.000 0.959 360 M CB 1.879 34.657 32.600 0.296 0.000 1.737 360 M HN 0.613 nan 8.290 nan 0.000 0.486 361 c N 2.817 121.462 118.600 0.075 0.000 2.615 361 c HA 0.246 4.814 4.570 -0.002 0.000 0.503 361 c C 0.578 174.735 174.090 0.112 0.000 1.039 361 c CA -0.523 55.843 56.329 0.062 0.000 1.226 361 c CB -1.970 40.551 42.510 0.018 0.000 1.447 361 c HN 0.713 nan 8.230 nan 0.000 0.572 362 T N 2.734 117.395 114.554 0.179 0.000 2.871 362 T HA 0.057 4.406 4.350 -0.002 0.000 0.296 362 T C 0.165 174.963 174.700 0.163 0.000 0.998 362 T CA 0.503 62.738 62.100 0.225 0.000 1.162 362 T CB 0.364 69.449 68.868 0.361 0.000 0.947 362 T HN 0.439 nan 8.240 nan 0.000 0.536 363 K N 2.023 122.507 120.400 0.140 0.000 2.156 363 K HA 0.463 4.782 4.320 -0.002 0.000 0.254 363 K C -0.466 176.213 176.600 0.133 0.000 0.950 363 K CA -0.874 55.482 56.287 0.115 0.000 0.849 363 K CB 1.446 33.997 32.500 0.085 0.000 1.100 363 K HN 0.327 nan 8.250 nan 0.000 0.434 364 V N 3.656 123.645 119.914 0.125 0.000 2.242 364 V HA 0.151 4.270 4.120 -0.002 0.000 0.242 364 V C 0.088 176.232 176.094 0.083 0.000 1.240 364 V CA -0.086 62.295 62.300 0.134 0.000 1.211 364 V CB -1.326 30.579 31.823 0.136 0.000 1.338 364 V HN 0.912 nan 8.190 nan 0.000 0.499 365 T N -0.010 114.595 114.554 0.084 0.000 2.838 365 T HA 0.477 4.826 4.350 -0.002 0.000 0.292 365 T C 0.756 175.486 174.700 0.049 0.000 1.113 365 T CA -0.749 61.377 62.100 0.043 0.000 1.008 365 T CB 2.031 70.925 68.868 0.044 0.000 1.259 365 T HN 0.158 nan 8.240 nan 0.000 0.520 366 M N 0.339 119.941 119.600 0.004 0.000 2.200 366 M HA -0.052 4.427 4.480 -0.002 0.000 0.265 366 M C 1.281 177.637 176.300 0.093 0.000 1.066 366 M CA 1.626 56.938 55.300 0.019 0.000 1.127 366 M CB -0.450 32.114 32.600 -0.060 0.000 1.379 366 M HN 0.687 nan 8.290 nan 0.000 0.420 367 D N 0.689 121.111 120.400 0.037 0.000 2.182 367 D HA -0.173 4.465 4.640 -0.002 0.000 0.201 367 D C 1.318 177.640 176.300 0.037 0.000 0.986 367 D CA 1.402 55.407 54.000 0.009 0.000 0.847 367 D CB -0.252 40.530 40.800 -0.030 0.000 0.942 367 D HN 0.401 nan 8.370 nan 0.000 0.467 368 D N -0.667 119.780 120.400 0.079 0.000 2.183 368 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 368 D C 1.690 178.047 176.300 0.096 0.000 0.969 368 D CA 0.150 54.202 54.000 0.088 0.000 0.842 368 D CB -0.322 40.546 40.800 0.113 0.000 0.957 368 D HN 0.182 nan 8.370 nan 0.000 0.484 369 F N 1.018 120.978 119.950 0.016 0.000 2.095 369 F HA -0.178 4.348 4.527 -0.002 0.000 0.298 369 F C 1.845 177.692 175.800 0.079 0.000 1.104 369 F CA 1.369 59.404 58.000 0.059 0.000 1.232 369 F CB -0.136 38.890 39.000 0.044 0.000 0.987 369 F HN -0.088 nan 8.300 nan 0.000 0.475 370 L N -0.433 120.803 121.223 0.021 0.000 2.005 370 L HA -0.221 4.118 4.340 -0.002 0.000 0.207 370 L C 2.424 179.257 176.870 -0.062 0.000 1.072 370 L CA 1.840 56.606 54.840 -0.123 0.000 0.744 370 L CB -1.332 40.704 42.059 -0.038 0.000 0.895 370 L HN 0.143 nan 8.230 nan 0.000 0.433 371 T N 0.181 114.722 114.554 -0.022 0.000 2.699 371 T HA -0.266 4.083 4.350 -0.002 0.000 0.268 371 T C 1.993 176.734 174.700 0.068 0.000 1.036 371 T CA 1.506 63.619 62.100 0.021 0.000 1.147 371 T CB -0.324 68.549 68.868 0.008 0.000 0.862 371 T HN 0.477 nan 8.240 nan 0.000 0.446 372 A N 1.360 124.133 122.820 -0.078 0.000 1.873 372 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 372 A C 1.943 179.482 177.584 -0.075 0.000 1.193 372 A CA 2.253 54.124 52.037 -0.278 0.000 0.629 372 A CB -1.087 17.374 19.000 -0.899 0.000 0.826 372 A HN 0.605 nan 8.150 nan 0.000 0.447 373 H N -1.711 117.236 119.070 -0.206 0.000 2.319 373 H HA -0.182 4.373 4.556 -0.002 0.000 0.297 373 H C 1.964 177.362 175.328 0.117 0.000 1.097 373 H CA 2.008 58.005 56.048 -0.085 0.000 1.285 373 H CB -0.618 28.896 29.762 -0.412 0.000 1.368 373 H HN 0.855 nan 8.280 nan 0.000 0.495 374 H N 0.266 119.396 119.070 0.101 0.000 2.254 374 H HA -0.171 4.384 4.556 -0.002 0.000 0.294 374 H C 2.235 177.656 175.328 0.155 0.000 1.071 374 H CA 1.997 58.095 56.048 0.083 0.000 1.228 374 H CB 0.088 29.883 29.762 0.054 0.000 1.358 374 H HN 0.198 nan 8.280 nan 0.000 0.495 375 E N 0.253 120.758 120.200 0.508 0.000 2.086 375 E HA -0.277 4.072 4.350 -0.002 0.000 0.205 375 E C 2.476 179.272 176.600 0.327 0.000 1.027 375 E CA 1.893 58.594 56.400 0.503 0.000 0.830 375 E CB -0.414 29.563 29.700 0.461 0.000 0.751 375 E HN 0.578 nan 8.360 nan 0.000 0.456 376 M N -0.732 119.012 119.600 0.240 0.000 2.213 376 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 376 M C 1.987 178.148 176.300 -0.231 0.000 1.062 376 M CA 1.845 57.147 55.300 0.003 0.000 1.105 376 M CB -0.315 32.292 32.600 0.012 0.000 1.385 376 M HN 0.235 nan 8.290 nan 0.000 0.417 377 G N -0.179 108.633 108.800 0.019 0.000 2.514 377 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.217 377 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.217 377 G C 1.222 176.093 174.900 -0.048 0.000 1.198 377 G CA 1.232 46.324 45.100 -0.014 0.000 0.780 377 G HN 0.513 nan 8.290 nan 0.000 0.565 378 H N 0.379 119.495 119.070 0.076 0.000 2.289 378 H HA -0.102 4.453 4.556 -0.002 0.000 0.294 378 H C 2.789 178.175 175.328 0.097 0.000 1.095 378 H CA 1.518 57.697 56.048 0.217 0.000 1.256 378 H CB -0.291 29.570 29.762 0.164 0.000 1.359 378 H HN 0.166 nan 8.280 nan 0.000 0.487 379 I N 0.892 121.516 120.570 0.090 0.000 2.208 379 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 379 I C 2.596 178.502 176.117 -0.351 0.000 1.097 379 I CA 1.210 62.440 61.300 -0.118 0.000 1.363 379 I CB -0.999 36.904 38.000 -0.161 0.000 1.051 379 I HN 0.237 nan 8.210 nan 0.000 0.413 380 Q N -0.000 119.573 119.800 -0.378 0.000 2.124 380 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 380 Q C 2.324 178.180 176.000 -0.239 0.000 0.977 380 Q CA 1.582 57.134 55.803 -0.419 0.000 0.850 380 Q CB -0.498 27.885 28.738 -0.591 0.000 0.901 380 Q HN 0.581 nan 8.270 nan 0.000 0.429 381 Y N 0.018 120.132 120.300 -0.309 0.000 2.181 381 Y HA -0.265 4.283 4.550 -0.002 0.000 0.288 381 Y C 1.347 176.820 175.900 -0.712 0.000 1.146 381 Y CA 1.014 58.894 58.100 -0.367 0.000 1.164 381 Y CB 0.237 38.526 38.460 -0.285 0.000 0.982 381 Y HN 0.238 nan 8.280 nan 0.000 0.515 382 D N 0.136 120.261 120.400 -0.459 0.000 2.144 382 D HA -0.193 4.446 4.640 -0.002 0.000 0.200 382 D C 2.128 178.076 176.300 -0.587 0.000 0.978 382 D CA 1.459 55.034 54.000 -0.708 0.000 0.833 382 D CB -0.225 40.516 40.800 -0.098 0.000 0.961 382 D HN 0.471 nan 8.370 nan 0.000 0.470 383 M N 0.493 119.696 119.600 -0.662 0.000 2.099 383 M HA -0.064 4.415 4.480 -0.002 0.000 0.262 383 M C 2.399 178.584 176.300 -0.191 0.000 1.067 383 M CA 1.122 56.091 55.300 -0.553 0.000 1.124 383 M CB -0.267 31.948 32.600 -0.641 0.000 1.353 383 M HN -0.048 nan 8.290 nan 0.000 0.410 384 A N 0.526 123.241 122.820 -0.175 0.000 1.948 384 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 384 A C 1.751 179.293 177.584 -0.070 0.000 1.177 384 A CA 1.760 53.757 52.037 -0.066 0.000 0.636 384 A CB -1.131 17.767 19.000 -0.170 0.000 0.815 384 A HN 0.788 nan 8.150 nan 0.000 0.449 385 Y N -4.052 116.246 120.300 -0.003 0.000 2.507 385 Y HA 0.670 5.218 4.550 -0.002 0.000 0.254 385 Y C 1.860 177.768 175.900 0.013 0.000 1.171 385 Y CA 0.063 58.149 58.100 -0.024 0.000 1.238 385 Y CB -0.297 38.135 38.460 -0.046 0.000 1.148 385 Y HN 0.168 nan 8.280 nan 0.000 0.525 386 A N 1.763 124.734 122.820 0.251 0.000 2.042 386 A HA -0.204 4.115 4.320 -0.002 0.000 0.222 386 A C 2.342 180.024 177.584 0.163 0.000 1.167 386 A CA 1.899 54.081 52.037 0.242 0.000 0.649 386 A CB -1.015 18.146 19.000 0.269 0.000 0.809 386 A HN 0.722 nan 8.150 nan 0.000 0.457 387 A N -1.379 121.521 122.820 0.133 0.000 2.125 387 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 387 A C 1.314 178.938 177.584 0.066 0.000 1.156 387 A CA 0.729 52.819 52.037 0.089 0.000 0.671 387 A CB -0.195 18.848 19.000 0.072 0.000 0.794 387 A HN 0.584 nan 8.150 nan 0.000 0.459 388 Q N -0.251 119.593 119.800 0.074 0.000 2.260 388 Q HA 0.312 4.651 4.340 -0.002 0.000 0.238 388 Q C -2.488 173.526 176.000 0.024 0.000 0.948 388 Q CA -2.296 53.521 55.803 0.023 0.000 0.895 388 Q CB -0.050 28.674 28.738 -0.024 0.000 1.218 388 Q HN 0.095 nan 8.270 nan 0.000 0.470 389 P HA -0.122 nan 4.420 nan 0.000 0.263 389 P C 0.375 177.719 177.300 0.073 0.000 1.168 389 P CA 0.350 63.472 63.100 0.036 0.000 0.759 389 P CB 0.196 31.901 31.700 0.008 0.000 0.782 390 F N 3.846 123.799 119.950 0.005 0.000 2.115 390 F HA -0.243 4.283 4.527 -0.002 0.000 0.300 390 F C 1.727 177.573 175.800 0.077 0.000 1.092 390 F CA 1.737 59.768 58.000 0.051 0.000 1.245 390 F CB -0.503 38.550 39.000 0.088 0.000 0.995 390 F HN 0.201 nan 8.300 nan 0.000 0.481 391 L N -0.529 120.798 121.223 0.174 0.000 2.362 391 L HA -0.165 4.174 4.340 -0.002 0.000 0.219 391 L C 1.264 178.070 176.870 -0.107 0.000 1.134 391 L CA 0.213 55.090 54.840 0.062 0.000 0.807 391 L CB -0.372 41.738 42.059 0.085 0.000 0.927 391 L HN 0.174 nan 8.230 nan 0.000 0.447 392 L N -0.696 120.443 121.223 -0.140 0.000 2.700 392 L HA 0.141 4.480 4.340 -0.002 0.000 0.234 392 L C 0.868 177.526 176.870 -0.354 0.000 1.156 392 L CA 0.564 55.282 54.840 -0.203 0.000 0.946 392 L CB -0.262 41.710 42.059 -0.146 0.000 1.216 392 L HN 0.018 nan 8.230 nan 0.000 0.493 393 R N 1.196 121.456 120.500 -0.401 0.000 3.266 393 R HA 0.246 4.585 4.340 -0.002 0.000 0.224 393 R C -0.249 175.562 176.300 -0.815 0.000 1.525 393 R CA -0.054 55.702 56.100 -0.573 0.000 1.364 393 R CB -0.129 30.026 30.300 -0.242 0.000 1.276 393 R HN 0.166 nan 8.270 nan 0.000 0.660 394 N N -0.485 117.497 118.700 -1.197 0.000 3.020 394 N HA 0.210 4.949 4.740 -0.002 0.000 0.248 394 N C -0.762 174.316 175.510 -0.719 0.000 1.480 394 N CA -0.425 52.172 53.050 -0.754 0.000 0.874 394 N CB 1.716 40.010 38.487 -0.321 0.000 1.433 394 N HN 0.376 nan 8.380 nan 0.000 0.530 395 G N -0.169 108.447 108.800 -0.306 0.000 2.554 395 G HA2 0.387 4.346 3.960 -0.002 0.000 0.238 395 G HA3 0.387 4.346 3.960 -0.002 0.000 0.238 395 G C 1.008 175.803 174.900 -0.176 0.000 1.259 395 G CA 0.442 45.387 45.100 -0.259 0.000 0.843 395 G HN 0.637 nan 8.290 nan 0.000 0.582 396 A N 1.793 124.498 122.820 -0.193 0.000 1.933 396 A HA 0.040 4.359 4.320 -0.002 0.000 0.218 396 A C 1.305 178.648 177.584 -0.402 0.000 1.175 396 A CA 1.937 53.686 52.037 -0.479 0.000 0.628 396 A CB -0.506 17.847 19.000 -1.078 0.000 0.814 396 A HN 1.019 nan 8.150 nan 0.000 0.444 397 N N -2.697 115.795 118.700 -0.347 0.000 2.853 397 N HA 0.234 4.972 4.740 -0.002 0.000 0.258 397 N C 0.078 175.511 175.510 -0.128 0.000 1.444 397 N CA -0.074 52.802 53.050 -0.291 0.000 0.837 397 N CB 0.217 38.347 38.487 -0.595 0.000 1.489 397 N HN 0.208 nan 8.380 nan 0.000 0.529 398 E N -1.457 118.587 120.200 -0.260 0.000 2.273 398 E HA -0.148 4.201 4.350 -0.002 0.000 0.198 398 E C 1.111 177.749 176.600 0.063 0.000 1.002 398 E CA 1.576 57.913 56.400 -0.104 0.000 0.828 398 E CB -0.576 29.009 29.700 -0.191 0.000 0.747 398 E HN 0.701 nan 8.360 nan 0.000 0.491 399 G N -0.502 108.394 108.800 0.160 0.000 2.662 399 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.212 399 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.212 399 G C 0.962 176.142 174.900 0.465 0.000 1.141 399 G CA -0.089 45.220 45.100 0.347 0.000 0.797 399 G HN 0.134 nan 8.290 nan 0.000 0.531 400 F N 1.048 121.122 119.950 0.207 0.000 2.069 400 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 400 F C 2.648 178.664 175.800 0.361 0.000 1.113 400 F CA 1.205 59.366 58.000 0.270 0.000 1.214 400 F CB -0.543 38.594 39.000 0.229 0.000 0.978 400 F HN 0.150 nan 8.300 nan 0.000 0.474 401 H N 0.259 119.650 119.070 0.535 0.000 2.319 401 H HA -0.147 4.408 4.556 -0.002 0.000 0.297 401 H C 2.230 177.666 175.328 0.180 0.000 1.097 401 H CA 1.838 58.168 56.048 0.470 0.000 1.285 401 H CB -0.141 29.892 29.762 0.452 0.000 1.368 401 H HN 0.197 nan 8.280 nan 0.000 0.495 402 E N 0.229 120.660 120.200 0.386 0.000 2.110 402 E HA -0.079 4.270 4.350 -0.002 0.000 0.193 402 E C 2.364 179.024 176.600 0.100 0.000 0.988 402 E CA 0.816 57.375 56.400 0.266 0.000 0.804 402 E CB -0.274 29.604 29.700 0.296 0.000 0.745 402 E HN 0.447 nan 8.360 nan 0.000 0.458 403 A N 0.803 123.704 122.820 0.134 0.000 1.930 403 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 403 A C 2.590 180.181 177.584 0.012 0.000 1.175 403 A CA 1.255 53.347 52.037 0.092 0.000 0.627 403 A CB -0.545 18.562 19.000 0.178 0.000 0.815 403 A HN 0.134 nan 8.150 nan 0.000 0.443 404 V N -0.051 119.833 119.914 -0.050 0.000 2.358 404 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 404 V C 2.830 178.772 176.094 -0.253 0.000 1.047 404 V CA 1.859 64.046 62.300 -0.190 0.000 1.035 404 V CB -1.471 30.195 31.823 -0.262 0.000 0.658 404 V HN 0.605 nan 8.190 nan 0.000 0.452 405 G N -0.204 108.287 108.800 -0.515 0.000 2.491 405 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.218 405 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.218 405 G C 1.448 176.108 174.900 -0.400 0.000 1.180 405 G CA 0.857 45.411 45.100 -0.911 0.000 0.774 405 G HN 0.483 nan 8.290 nan 0.000 0.562 406 E N 0.249 120.319 120.200 -0.216 0.000 2.268 406 E HA -0.036 4.313 4.350 -0.002 0.000 0.195 406 E C 2.604 179.111 176.600 -0.156 0.000 0.995 406 E CA 0.090 56.451 56.400 -0.065 0.000 0.836 406 E CB -0.126 29.547 29.700 -0.044 0.000 0.763 406 E HN 0.317 nan 8.360 nan 0.000 0.491 407 I N 1.113 121.596 120.570 -0.144 0.000 2.208 407 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 407 I C 2.138 178.179 176.117 -0.127 0.000 1.097 407 I CA 1.205 62.428 61.300 -0.127 0.000 1.363 407 I CB -0.848 37.104 38.000 -0.079 0.000 1.051 407 I HN 0.117 nan 8.210 nan 0.000 0.413 408 M N -0.623 118.907 119.600 -0.116 0.000 2.099 408 M HA -0.105 4.374 4.480 -0.002 0.000 0.262 408 M C 2.503 178.554 176.300 -0.415 0.000 1.067 408 M CA 1.398 56.561 55.300 -0.228 0.000 1.124 408 M CB -1.874 30.666 32.600 -0.099 0.000 1.353 408 M HN 0.161 nan 8.290 nan 0.000 0.410 409 S N 0.824 116.368 115.700 -0.260 0.000 2.383 409 S HA -0.120 4.349 4.470 -0.002 0.000 0.229 409 S C 1.938 176.398 174.600 -0.234 0.000 1.030 409 S CA 0.931 58.975 58.200 -0.261 0.000 1.002 409 S CB -0.157 62.981 63.200 -0.102 0.000 0.829 409 S HN 0.245 nan 8.310 nan 0.000 0.467 410 L N 1.398 122.506 121.223 -0.192 0.000 2.013 410 L HA -0.074 4.265 4.340 -0.002 0.000 0.212 410 L C 2.675 179.489 176.870 -0.093 0.000 1.073 410 L CA 1.926 56.696 54.840 -0.117 0.000 0.753 410 L CB -1.385 40.575 42.059 -0.165 0.000 0.890 410 L HN 0.274 nan 8.230 nan 0.000 0.432 411 S N -1.239 114.323 115.700 -0.230 0.000 2.377 411 S HA 0.016 4.485 4.470 -0.002 0.000 0.223 411 S C 2.006 176.305 174.600 -0.501 0.000 1.030 411 S CA 0.767 58.814 58.200 -0.254 0.000 0.970 411 S CB -0.195 62.916 63.200 -0.148 0.000 0.830 411 S HN 0.495 nan 8.310 nan 0.000 0.473 412 A N 1.030 123.357 122.820 -0.821 0.000 2.067 412 A HA 0.267 4.586 4.320 -0.002 0.000 0.219 412 A C 2.051 179.489 177.584 -0.244 0.000 1.158 412 A CA 1.389 52.841 52.037 -0.975 0.000 0.661 412 A CB -0.521 17.657 19.000 -1.369 0.000 0.801 412 A HN 0.480 nan 8.150 nan 0.000 0.452 413 A N -0.236 122.511 122.820 -0.121 0.000 2.147 413 A HA 0.262 4.580 4.320 -0.002 0.000 0.211 413 A C 1.450 179.103 177.584 0.115 0.000 1.160 413 A CA 0.917 53.009 52.037 0.092 0.000 0.781 413 A CB -1.022 18.082 19.000 0.174 0.000 0.842 413 A HN 0.632 nan 8.150 nan 0.000 0.475 414 T N -1.491 113.048 114.554 -0.026 0.000 2.934 414 T HA 0.192 4.541 4.350 -0.002 0.000 0.306 414 T C -1.526 173.008 174.700 -0.276 0.000 1.042 414 T CA -0.640 61.263 62.100 -0.328 0.000 1.145 414 T CB 0.687 69.438 68.868 -0.196 0.000 0.982 414 T HN 0.035 nan 8.240 nan 0.000 0.544 415 P HA -0.090 nan 4.420 nan 0.000 0.216 415 P C 1.614 178.799 177.300 -0.191 0.000 1.150 415 P CA 1.063 63.969 63.100 -0.323 0.000 0.843 415 P CB 0.065 31.596 31.700 -0.281 0.000 0.787 416 K N -1.283 119.053 120.400 -0.107 0.000 2.077 416 K HA -0.285 4.034 4.320 -0.002 0.000 0.213 416 K C 2.202 178.807 176.600 0.008 0.000 1.051 416 K CA 1.949 58.223 56.287 -0.021 0.000 0.929 416 K CB -0.519 31.979 32.500 -0.003 0.000 0.715 416 K HN 0.217 nan 8.250 nan 0.000 0.451 417 H N -0.698 118.326 119.070 -0.077 0.000 2.372 417 H HA -0.006 4.548 4.556 -0.002 0.000 0.301 417 H C 1.670 176.968 175.328 -0.050 0.000 1.065 417 H CA 1.118 57.150 56.048 -0.027 0.000 1.364 417 H CB 0.182 29.934 29.762 -0.017 0.000 1.406 417 H HN 0.034 nan 8.280 nan 0.000 0.521 418 L N 1.151 122.359 121.223 -0.024 0.000 2.012 418 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 418 L C 2.189 178.947 176.870 -0.186 0.000 1.073 418 L CA 1.617 56.358 54.840 -0.165 0.000 0.748 418 L CB -1.144 40.752 42.059 -0.273 0.000 0.891 418 L HN 0.322 nan 8.230 nan 0.000 0.431 419 K N -0.608 119.685 120.400 -0.178 0.000 2.059 419 K HA -0.226 4.093 4.320 -0.002 0.000 0.212 419 K C 2.351 178.903 176.600 -0.080 0.000 1.050 419 K CA 1.854 58.070 56.287 -0.118 0.000 0.927 419 K CB -0.424 32.043 32.500 -0.055 0.000 0.714 419 K HN 0.269 nan 8.250 nan 0.000 0.447 420 S N 1.185 116.827 115.700 -0.096 0.000 2.356 420 S HA -0.113 4.356 4.470 -0.002 0.000 0.223 420 S C 1.948 176.500 174.600 -0.081 0.000 1.032 420 S CA 1.063 59.204 58.200 -0.098 0.000 1.005 420 S CB -0.251 62.855 63.200 -0.157 0.000 0.867 420 S HN 0.270 nan 8.310 nan 0.000 0.449 421 I N 0.733 121.245 120.570 -0.097 0.000 3.001 421 I HA 0.162 4.331 4.170 -0.002 0.000 0.268 421 I C 1.651 177.821 176.117 0.088 0.000 1.267 421 I CA 0.551 61.878 61.300 0.046 0.000 1.472 421 I CB -0.767 37.329 38.000 0.159 0.000 1.089 421 I HN 0.503 nan 8.210 nan 0.000 0.468 422 G N 1.439 110.237 108.800 -0.003 0.000 2.149 422 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.235 422 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.235 422 G C 0.560 175.420 174.900 -0.067 0.000 1.018 422 G CA 0.033 45.131 45.100 -0.004 0.000 0.728 422 G HN 0.400 nan 8.290 nan 0.000 0.508 423 L N -1.555 119.559 121.223 -0.181 0.000 2.529 423 L HA 0.376 4.715 4.340 -0.002 0.000 0.223 423 L C 0.629 177.334 176.870 -0.275 0.000 1.113 423 L CA 0.264 54.908 54.840 -0.326 0.000 0.861 423 L CB 0.115 41.848 42.059 -0.542 0.000 1.012 423 L HN 0.196 nan 8.230 nan 0.000 0.461 424 L N -0.842 120.238 121.223 -0.238 0.000 2.365 424 L HA 0.292 4.631 4.340 -0.002 0.000 0.273 424 L C 0.371 177.179 176.870 -0.104 0.000 1.000 424 L CA -0.199 54.494 54.840 -0.246 0.000 0.819 424 L CB 1.725 43.494 42.059 -0.483 0.000 1.284 424 L HN -0.187 nan 8.230 nan 0.000 0.418 425 S N 5.081 120.769 115.700 -0.020 0.000 2.593 425 S HA 0.045 4.514 4.470 -0.002 0.000 0.300 425 S C -1.270 173.372 174.600 0.071 0.000 1.267 425 S CA -0.485 57.740 58.200 0.041 0.000 1.065 425 S CB 0.416 63.666 63.200 0.083 0.000 0.807 425 S HN 0.549 nan 8.310 nan 0.000 0.499 426 P HA -0.136 nan 4.420 nan 0.000 0.217 426 P C 0.505 177.847 177.300 0.070 0.000 1.148 426 P CA 1.317 64.446 63.100 0.049 0.000 0.828 426 P CB -0.083 31.634 31.700 0.029 0.000 0.783 427 D N -1.268 119.174 120.400 0.069 0.000 2.363 427 D HA -0.061 4.578 4.640 -0.002 0.000 0.226 427 D C 0.659 177.001 176.300 0.069 0.000 1.020 427 D CA -0.084 53.947 54.000 0.052 0.000 0.892 427 D CB -0.551 40.266 40.800 0.029 0.000 0.900 427 D HN 0.204 nan 8.370 nan 0.000 0.531 428 F N 4.029 123.965 119.950 -0.024 0.000 2.590 428 F HA -0.070 4.456 4.527 -0.002 0.000 0.389 428 F C 0.608 176.390 175.800 -0.029 0.000 1.049 428 F CA -0.337 57.646 58.000 -0.027 0.000 1.199 428 F CB 0.505 39.484 39.000 -0.034 0.000 1.058 428 F HN -0.165 nan 8.300 nan 0.000 0.556 429 Q N 5.508 124.900 119.800 -0.680 0.000 2.348 429 Q HA 0.310 4.649 4.340 -0.002 0.000 0.265 429 Q C -1.138 174.480 176.000 -0.636 0.000 0.998 429 Q CA -0.715 54.809 55.803 -0.466 0.000 0.831 429 Q CB 1.332 29.914 28.738 -0.260 0.000 1.251 429 Q HN 0.717 nan 8.270 nan 0.000 0.456 430 E N 2.880 122.880 120.200 -0.333 0.000 2.257 430 E HA 0.141 4.490 4.350 -0.002 0.000 0.278 430 E C -0.840 175.673 176.600 -0.145 0.000 1.049 430 E CA 0.325 56.615 56.400 -0.182 0.000 0.876 430 E CB 0.667 30.370 29.700 0.005 0.000 1.035 430 E HN 0.696 nan 8.360 nan 0.000 0.419 431 D N 1.109 121.426 120.400 -0.138 0.000 2.727 431 D HA 0.095 4.734 4.640 -0.002 0.000 0.264 431 D C 0.590 176.848 176.300 -0.071 0.000 1.101 431 D CA -0.753 53.183 54.000 -0.106 0.000 1.122 431 D CB 0.253 40.968 40.800 -0.142 0.000 1.390 431 D HN 0.253 nan 8.370 nan 0.000 0.606 432 N N 0.014 118.665 118.700 -0.082 0.000 2.381 432 N HA -0.169 4.570 4.740 -0.002 0.000 0.182 432 N C 0.777 176.214 175.510 -0.121 0.000 1.025 432 N CA 0.874 53.880 53.050 -0.073 0.000 0.888 432 N CB -0.157 38.295 38.487 -0.059 0.000 0.965 432 N HN 0.575 nan 8.380 nan 0.000 0.438 433 E N 0.696 120.772 120.200 -0.206 0.000 2.076 433 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 433 E C 2.068 178.690 176.600 0.036 0.000 0.979 433 E CA 1.596 57.831 56.400 -0.273 0.000 0.807 433 E CB -0.209 29.128 29.700 -0.605 0.000 0.761 433 E HN 0.596 nan 8.360 nan 0.000 0.454 434 T N -0.298 114.274 114.554 0.031 0.000 2.777 434 T HA -0.194 4.155 4.350 -0.002 0.000 0.266 434 T C 1.939 176.747 174.700 0.180 0.000 1.040 434 T CA 1.367 63.560 62.100 0.155 0.000 1.141 434 T CB -0.212 68.768 68.868 0.186 0.000 0.868 434 T HN 0.111 nan 8.240 nan 0.000 0.444 435 E N 0.324 120.592 120.200 0.113 0.000 2.049 435 E HA -0.154 4.195 4.350 -0.002 0.000 0.198 435 E C 2.147 178.785 176.600 0.063 0.000 1.007 435 E CA 1.509 57.983 56.400 0.122 0.000 0.809 435 E CB -0.159 29.590 29.700 0.081 0.000 0.749 435 E HN 0.422 nan 8.360 nan 0.000 0.450 436 I N 1.650 122.196 120.570 -0.041 0.000 2.142 436 I HA -0.269 3.900 4.170 -0.002 0.000 0.240 436 I C 2.063 178.108 176.117 -0.119 0.000 1.078 436 I CA 1.146 62.317 61.300 -0.215 0.000 1.343 436 I CB -1.520 36.158 38.000 -0.537 0.000 1.046 436 I HN 0.215 nan 8.210 nan 0.000 0.405 437 N N 0.907 119.638 118.700 0.053 0.000 2.037 437 N HA -0.270 4.468 4.740 -0.002 0.000 0.196 437 N C 1.863 177.533 175.510 0.267 0.000 1.034 437 N CA 1.547 54.716 53.050 0.198 0.000 0.861 437 N CB -0.839 37.833 38.487 0.309 0.000 1.039 437 N HN 0.340 nan 8.380 nan 0.000 0.427 438 F N 1.224 121.227 119.950 0.088 0.000 2.102 438 F HA -0.083 4.442 4.527 -0.002 0.000 0.298 438 F C 1.991 177.834 175.800 0.072 0.000 1.105 438 F CA 0.856 58.892 58.000 0.060 0.000 1.239 438 F CB -0.352 38.678 39.000 0.051 0.000 0.991 438 F HN -0.083 nan 8.300 nan 0.000 0.474 439 L N 0.312 121.485 121.223 -0.083 0.000 2.093 439 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 439 L C 2.459 179.361 176.870 0.053 0.000 1.085 439 L CA 1.217 55.979 54.840 -0.130 0.000 0.755 439 L CB -1.536 40.454 42.059 -0.115 0.000 0.904 439 L HN 0.302 nan 8.230 nan 0.000 0.435 440 L N 0.076 121.319 121.223 0.034 0.000 2.017 440 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 440 L C 2.491 179.465 176.870 0.174 0.000 1.073 440 L CA 1.992 56.896 54.840 0.107 0.000 0.745 440 L CB -0.666 41.450 42.059 0.095 0.000 0.894 440 L HN 0.401 nan 8.230 nan 0.000 0.432 441 K N -0.844 119.643 120.400 0.145 0.000 2.057 441 K HA -0.196 4.122 4.320 -0.002 0.000 0.206 441 K C 2.003 178.583 176.600 -0.034 0.000 1.050 441 K CA 1.123 57.414 56.287 0.007 0.000 0.935 441 K CB 0.019 32.235 32.500 -0.473 0.000 0.715 441 K HN 0.365 nan 8.250 nan 0.000 0.439 442 Q N 0.334 120.068 119.800 -0.111 0.000 2.061 442 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 442 Q C 2.214 178.345 176.000 0.218 0.000 0.984 442 Q CA 1.737 57.559 55.803 0.032 0.000 0.846 442 Q CB -0.489 28.232 28.738 -0.028 0.000 0.902 442 Q HN 0.469 nan 8.270 nan 0.000 0.421 443 A N 0.838 123.753 122.820 0.159 0.000 1.917 443 A HA -0.190 4.129 4.320 -0.002 0.000 0.219 443 A C 2.126 179.692 177.584 -0.029 0.000 1.182 443 A CA 1.331 53.245 52.037 -0.205 0.000 0.633 443 A CB -0.573 18.246 19.000 -0.302 0.000 0.819 443 A HN 0.267 nan 8.150 nan 0.000 0.448 444 L N -0.353 120.939 121.223 0.114 0.000 2.083 444 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 444 L C 2.665 179.635 176.870 0.167 0.000 1.083 444 L CA 2.427 57.400 54.840 0.221 0.000 0.752 444 L CB -1.260 40.984 42.059 0.308 0.000 0.899 444 L HN 0.428 nan 8.230 nan 0.000 0.433 445 T N -1.003 113.632 114.554 0.134 0.000 2.781 445 T HA 0.024 4.373 4.350 -0.002 0.000 0.252 445 T C 1.983 176.788 174.700 0.174 0.000 1.039 445 T CA 1.085 63.280 62.100 0.158 0.000 1.147 445 T CB -0.083 68.807 68.868 0.036 0.000 0.865 445 T HN 0.097 nan 8.240 nan 0.000 0.423 446 I N 0.950 121.603 120.570 0.139 0.000 2.110 446 I HA -0.128 4.041 4.170 -0.002 0.000 0.236 446 I C 2.519 178.673 176.117 0.062 0.000 1.068 446 I CA 1.013 62.414 61.300 0.168 0.000 1.333 446 I CB -0.361 37.846 38.000 0.345 0.000 1.054 446 I HN 0.047 nan 8.210 nan 0.000 0.402 447 V N 0.867 120.740 119.914 -0.068 0.000 2.358 447 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 447 V C 2.481 178.496 176.094 -0.131 0.000 1.047 447 V CA 2.016 64.223 62.300 -0.154 0.000 1.035 447 V CB -1.379 30.241 31.823 -0.338 0.000 0.658 447 V HN 0.597 nan 8.190 nan 0.000 0.452 448 G N -1.283 107.392 108.800 -0.208 0.000 2.509 448 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 448 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 448 G C 1.669 176.259 174.900 -0.518 0.000 1.124 448 G CA 1.320 46.114 45.100 -0.509 0.000 0.776 448 G HN 0.439 nan 8.290 nan 0.000 0.547 449 T N 0.202 114.588 114.554 -0.281 0.000 3.023 449 T HA 0.118 4.467 4.350 -0.002 0.000 0.266 449 T C 2.430 177.064 174.700 -0.109 0.000 1.093 449 T CA 0.291 62.230 62.100 -0.269 0.000 1.129 449 T CB -0.165 68.528 68.868 -0.291 0.000 0.899 449 T HN 0.213 nan 8.240 nan 0.000 0.491 450 L N 1.195 122.359 121.223 -0.098 0.000 1.970 450 L HA -0.060 4.279 4.340 -0.002 0.000 0.212 450 L C -0.520 176.387 176.870 0.061 0.000 1.071 450 L CA 1.692 56.536 54.840 0.007 0.000 0.751 450 L CB -1.350 40.715 42.059 0.011 0.000 0.889 450 L HN 0.222 nan 8.230 nan 0.000 0.432 451 P HA -0.197 nan 4.420 nan 0.000 0.217 451 P C 1.506 178.755 177.300 -0.085 0.000 1.150 451 P CA 1.253 64.291 63.100 -0.104 0.000 0.832 451 P CB -0.056 31.423 31.700 -0.368 0.000 0.787 452 F N 0.457 120.291 119.950 -0.194 0.000 2.075 452 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 452 F C 1.998 177.737 175.800 -0.102 0.000 1.113 452 F CA 1.962 59.870 58.000 -0.153 0.000 1.218 452 F CB -1.110 37.807 39.000 -0.139 0.000 0.984 452 F HN -0.152 nan 8.300 nan 0.000 0.472 453 T N -0.155 114.516 114.554 0.196 0.000 2.622 453 T HA -0.301 4.047 4.350 -0.002 0.000 0.266 453 T C 1.627 176.312 174.700 -0.025 0.000 1.047 453 T CA 1.894 64.136 62.100 0.237 0.000 1.159 453 T CB -1.082 67.899 68.868 0.188 0.000 0.863 453 T HN 0.556 nan 8.240 nan 0.000 0.422 454 Y N 1.145 121.317 120.300 -0.215 0.000 2.139 454 Y HA -0.241 4.308 4.550 -0.002 0.000 0.282 454 Y C 2.531 178.146 175.900 -0.475 0.000 1.179 454 Y CA 1.721 59.529 58.100 -0.487 0.000 1.161 454 Y CB -0.263 37.694 38.460 -0.838 0.000 0.970 454 Y HN 0.077 nan 8.280 nan 0.000 0.511 455 M N -0.190 119.037 119.600 -0.622 0.000 2.099 455 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 455 M C 2.221 178.145 176.300 -0.627 0.000 1.067 455 M CA 1.398 56.298 55.300 -0.666 0.000 1.124 455 M CB -0.813 31.493 32.600 -0.489 0.000 1.353 455 M HN 0.533 nan 8.290 nan 0.000 0.410 456 L N 1.165 122.012 121.223 -0.627 0.000 1.997 456 L HA -0.256 4.083 4.340 -0.002 0.000 0.216 456 L C 2.215 178.929 176.870 -0.259 0.000 1.074 456 L CA 2.129 56.716 54.840 -0.421 0.000 0.763 456 L CB -1.408 40.270 42.059 -0.634 0.000 0.890 456 L HN 0.328 nan 8.230 nan 0.000 0.434 457 E N -0.015 119.939 120.200 -0.410 0.000 2.051 457 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 457 E C 2.145 178.288 176.600 -0.762 0.000 0.991 457 E CA 1.338 57.358 56.400 -0.634 0.000 0.799 457 E CB -0.108 29.008 29.700 -0.973 0.000 0.748 457 E HN 0.404 nan 8.360 nan 0.000 0.449 458 K N 0.266 120.221 120.400 -0.741 0.000 2.020 458 K HA -0.213 4.106 4.320 -0.002 0.000 0.212 458 K C 1.857 178.390 176.600 -0.112 0.000 1.050 458 K CA 1.851 57.892 56.287 -0.411 0.000 0.929 458 K CB -0.662 31.499 32.500 -0.564 0.000 0.714 458 K HN 0.148 nan 8.250 nan 0.000 0.443 459 W N 1.261 122.400 121.300 -0.267 0.000 2.298 459 W HA -0.291 4.369 4.660 -0.001 0.000 0.328 459 W C 2.122 178.508 176.519 -0.221 0.000 1.259 459 W CA 2.578 59.831 57.345 -0.155 0.000 1.251 459 W CB -0.400 29.071 29.460 0.018 0.000 1.161 459 W HN 0.032 nan 8.180 nan 0.000 0.466 460 R N -0.956 119.577 120.500 0.055 0.000 2.112 460 R HA -0.274 4.065 4.340 -0.002 0.000 0.242 460 R C 2.074 178.113 176.300 -0.435 0.000 1.137 460 R CA 2.448 58.350 56.100 -0.329 0.000 0.944 460 R CB -1.246 29.059 30.300 0.008 0.000 0.857 460 R HN 0.255 nan 8.270 nan 0.000 0.435 461 W N 0.612 121.815 121.300 -0.162 0.000 2.315 461 W HA -0.190 4.469 4.660 -0.001 0.000 0.323 461 W C 2.231 178.683 176.519 -0.112 0.000 1.233 461 W CA 1.049 58.384 57.345 -0.017 0.000 1.267 461 W CB -1.038 28.440 29.460 0.030 0.000 1.160 461 W HN 0.169 nan 8.180 nan 0.000 0.474 462 M N -0.461 119.174 119.600 0.059 0.000 2.106 462 M HA -0.248 4.231 4.480 -0.002 0.000 0.259 462 M C 1.866 178.037 176.300 -0.215 0.000 1.068 462 M CA 1.781 57.035 55.300 -0.077 0.000 1.100 462 M CB -1.063 31.464 32.600 -0.121 0.000 1.351 462 M HN -0.232 nan 8.290 nan 0.000 0.404 463 V N 0.020 119.619 119.914 -0.525 0.000 2.261 463 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 463 V C 2.058 178.025 176.094 -0.211 0.000 1.047 463 V CA 2.098 64.051 62.300 -0.578 0.000 1.015 463 V CB -0.925 30.188 31.823 -1.184 0.000 0.642 463 V HN 0.377 nan 8.190 nan 0.000 0.446 464 F N 0.135 120.028 119.950 -0.094 0.000 2.120 464 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 464 F C 2.503 178.283 175.800 -0.032 0.000 1.095 464 F CA 1.435 59.408 58.000 -0.044 0.000 1.249 464 F CB -0.358 38.631 39.000 -0.017 0.000 0.995 464 F HN 0.049 nan 8.300 nan 0.000 0.480 465 K N -0.019 120.467 120.400 0.144 0.000 2.442 465 K HA -0.027 4.292 4.320 -0.002 0.000 0.198 465 K C 1.684 178.315 176.600 0.052 0.000 1.042 465 K CA 0.801 57.135 56.287 0.078 0.000 0.958 465 K CB -0.299 32.233 32.500 0.053 0.000 0.766 465 K HN 0.480 nan 8.250 nan 0.000 0.474 466 G N 1.135 109.962 108.800 0.045 0.000 2.241 466 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.244 466 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.244 466 G C 0.622 175.542 174.900 0.034 0.000 0.998 466 G CA 0.452 45.579 45.100 0.045 0.000 0.621 466 G HN 0.436 nan 8.290 nan 0.000 0.519 467 E N -0.167 120.043 120.200 0.017 0.000 2.333 467 E HA 0.003 4.352 4.350 -0.002 0.000 0.200 467 E C 0.778 177.392 176.600 0.024 0.000 1.010 467 E CA 0.779 57.190 56.400 0.019 0.000 0.841 467 E CB 0.009 29.718 29.700 0.014 0.000 0.757 467 E HN 0.664 nan 8.360 nan 0.000 0.508 468 I N 1.396 121.974 120.570 0.013 0.000 2.410 468 I HA 0.253 4.422 4.170 -0.002 0.000 0.286 468 I C -2.440 173.794 176.117 0.194 0.000 1.009 468 I CA -2.559 58.780 61.300 0.066 0.000 1.111 468 I CB 1.768 39.729 38.000 -0.065 0.000 1.262 468 I HN -0.239 nan 8.210 nan 0.000 0.443 469 P HA 0.299 nan 4.420 nan 0.000 0.276 469 P C 0.195 177.568 177.300 0.122 0.000 1.244 469 P CA -0.638 62.544 63.100 0.137 0.000 0.801 469 P CB 1.048 32.797 31.700 0.081 0.000 1.006 470 K N 0.842 121.144 120.400 -0.162 0.000 2.113 470 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 470 K C 1.003 177.469 176.600 -0.224 0.000 1.047 470 K CA 2.273 58.222 56.287 -0.563 0.000 0.928 470 K CB -0.497 31.700 32.500 -0.505 0.000 0.716 470 K HN 0.656 nan 8.250 nan 0.000 0.446 471 D N -0.556 119.816 120.400 -0.047 0.000 2.363 471 D HA -0.105 4.534 4.640 -0.002 0.000 0.226 471 D C 0.993 177.374 176.300 0.135 0.000 1.020 471 D CA 0.601 54.622 54.000 0.035 0.000 0.892 471 D CB 0.206 41.022 40.800 0.027 0.000 0.900 471 D HN 0.177 nan 8.370 nan 0.000 0.531 472 Q N -1.679 118.253 119.800 0.219 0.000 2.103 472 Q HA 0.114 4.453 4.340 -0.002 0.000 0.219 472 Q C 0.356 176.635 176.000 0.465 0.000 0.784 472 Q CA -0.605 55.375 55.803 0.296 0.000 1.014 472 Q CB 0.184 29.064 28.738 0.237 0.000 1.183 472 Q HN 0.189 nan 8.270 nan 0.000 0.469 473 W N 1.271 122.718 121.300 0.245 0.000 2.301 473 W HA -0.220 4.439 4.660 -0.002 0.000 0.325 473 W C 1.818 178.615 176.519 0.463 0.000 1.250 473 W CA 1.353 58.930 57.345 0.386 0.000 1.261 473 W CB -0.290 29.375 29.460 0.340 0.000 1.157 473 W HN 0.233 nan 8.180 nan 0.000 0.473 474 M N -0.363 119.573 119.600 0.561 0.000 2.254 474 M HA -0.079 4.399 4.480 -0.002 0.000 0.265 474 M C 1.925 178.538 176.300 0.522 0.000 1.066 474 M CA 1.371 56.951 55.300 0.466 0.000 1.123 474 M CB -1.736 31.149 32.600 0.475 0.000 1.388 474 M HN 0.057 nan 8.290 nan 0.000 0.425 475 K N 0.379 121.047 120.400 0.447 0.000 2.032 475 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 475 K C 2.149 178.976 176.600 0.379 0.000 1.048 475 K CA 1.281 57.799 56.287 0.386 0.000 0.927 475 K CB 0.095 32.772 32.500 0.294 0.000 0.712 475 K HN 0.001 nan 8.250 nan 0.000 0.441 476 K N 0.168 120.805 120.400 0.395 0.000 2.155 476 K HA -0.147 4.172 4.320 -0.002 0.000 0.203 476 K C 1.860 178.685 176.600 0.375 0.000 1.052 476 K CA 0.951 57.457 56.287 0.365 0.000 0.948 476 K CB -0.327 32.384 32.500 0.351 0.000 0.728 476 K HN 0.467 nan 8.250 nan 0.000 0.448 477 W N 0.346 121.716 121.300 0.117 0.000 2.332 477 W HA -0.267 4.392 4.660 -0.002 0.000 0.321 477 W C 1.411 177.754 176.519 -0.294 0.000 1.219 477 W CA 1.305 58.440 57.345 -0.350 0.000 1.277 477 W CB -0.663 28.312 29.460 -0.808 0.000 1.161 477 W HN 0.105 nan 8.180 nan 0.000 0.476 478 W N 0.685 122.093 121.300 0.180 0.000 2.402 478 W HA -0.113 4.546 4.660 -0.002 0.000 0.286 478 W C 2.446 178.999 176.519 0.056 0.000 1.221 478 W CA 1.226 58.613 57.345 0.070 0.000 1.257 478 W CB -0.757 28.799 29.460 0.161 0.000 1.120 478 W HN 0.012 nan 8.180 nan 0.000 0.551 479 E N 0.022 120.393 120.200 0.286 0.000 2.085 479 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 479 E C 2.043 178.727 176.600 0.140 0.000 0.994 479 E CA 1.719 58.247 56.400 0.213 0.000 0.801 479 E CB -0.355 29.467 29.700 0.203 0.000 0.743 479 E HN 0.339 nan 8.360 nan 0.000 0.453 480 M N 0.026 119.650 119.600 0.039 0.000 2.288 480 M HA -0.086 4.393 4.480 -0.002 0.000 0.266 480 M C 1.994 178.221 176.300 -0.123 0.000 1.072 480 M CA 0.742 56.018 55.300 -0.040 0.000 1.132 480 M CB 0.162 32.695 32.600 -0.112 0.000 1.386 480 M HN -0.148 nan 8.290 nan 0.000 0.432 481 K N 0.767 121.007 120.400 -0.265 0.000 2.063 481 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 481 K C 1.975 178.614 176.600 0.064 0.000 1.048 481 K CA 1.604 57.770 56.287 -0.202 0.000 0.928 481 K CB -0.386 31.971 32.500 -0.239 0.000 0.713 481 K HN 0.406 nan 8.250 nan 0.000 0.442 482 R N 0.687 121.288 120.500 0.168 0.000 2.061 482 R HA -0.073 4.266 4.340 -0.002 0.000 0.230 482 R C 2.334 178.865 176.300 0.385 0.000 1.140 482 R CA 1.069 57.314 56.100 0.242 0.000 0.940 482 R CB -0.222 30.237 30.300 0.266 0.000 0.839 482 R HN 0.202 nan 8.270 nan 0.000 0.429 483 E N 0.741 121.140 120.200 0.331 0.000 2.021 483 E HA -0.209 4.140 4.350 -0.002 0.000 0.200 483 E C 2.136 179.032 176.600 0.493 0.000 1.015 483 E CA 1.580 58.202 56.400 0.370 0.000 0.824 483 E CB -0.145 29.696 29.700 0.235 0.000 0.762 483 E HN 0.365 nan 8.360 nan 0.000 0.454 484 I N 0.137 120.925 120.570 0.364 0.000 2.494 484 I HA -0.126 4.043 4.170 -0.002 0.000 0.250 484 I C 2.189 178.564 176.117 0.430 0.000 1.112 484 I CA 0.422 61.965 61.300 0.405 0.000 1.438 484 I CB 0.196 38.362 38.000 0.277 0.000 1.111 484 I HN -0.113 nan 8.210 nan 0.000 0.431 485 V N 0.366 120.422 119.914 0.236 0.000 3.471 485 V HA 0.272 4.391 4.120 -0.002 0.000 0.258 485 V C 1.408 177.544 176.094 0.070 0.000 1.192 485 V CA 0.636 63.044 62.300 0.179 0.000 1.116 485 V CB -0.435 31.443 31.823 0.092 0.000 0.792 485 V HN 0.610 nan 8.190 nan 0.000 0.459 486 G N 1.393 110.034 108.800 -0.266 0.000 2.314 486 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.292 486 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.292 486 G C -0.170 174.575 174.900 -0.258 0.000 1.059 486 G CA 0.474 44.925 45.100 -1.083 0.000 0.982 486 G HN 0.479 nan 8.290 nan 0.000 0.505 487 V N -0.624 119.291 119.914 0.001 0.000 2.823 487 V HA 0.809 4.928 4.120 -0.002 0.000 0.312 487 V C 0.357 176.583 176.094 0.220 0.000 1.072 487 V CA -0.477 61.906 62.300 0.139 0.000 0.937 487 V CB 2.281 34.249 31.823 0.241 0.000 1.013 487 V HN 0.898 nan 8.190 nan 0.000 0.430 488 V N 0.678 120.703 119.914 0.184 0.000 2.789 488 V HA 0.636 4.755 4.120 -0.002 0.000 0.311 488 V C -0.276 175.734 176.094 -0.139 0.000 1.073 488 V CA -0.917 61.450 62.300 0.112 0.000 0.921 488 V CB 1.889 33.753 31.823 0.067 0.000 1.009 488 V HN 0.941 nan 8.190 nan 0.000 0.426 489 E N 4.938 124.812 120.200 -0.544 0.000 2.376 489 E HA 0.158 4.507 4.350 -0.002 0.000 0.266 489 E C -2.162 174.106 176.600 -0.552 0.000 1.009 489 E CA -1.380 54.396 56.400 -1.041 0.000 0.902 489 E CB 1.358 29.978 29.700 -1.800 0.000 0.972 489 E HN 0.470 nan 8.360 nan 0.000 0.439 490 P HA -0.053 nan 4.420 nan 0.000 0.221 490 P C 0.732 177.933 177.300 -0.164 0.000 1.155 490 P CA 0.742 63.620 63.100 -0.371 0.000 0.812 490 P CB 0.135 31.450 31.700 -0.641 0.000 0.801 491 V N -4.277 115.421 119.914 -0.359 0.000 2.864 491 V HA 0.680 4.799 4.120 -0.002 0.000 0.314 491 V C -2.893 172.715 176.094 -0.811 0.000 1.073 491 V CA -3.140 58.904 62.300 -0.427 0.000 0.956 491 V CB 1.764 33.454 31.823 -0.221 0.000 1.023 491 V HN -0.203 nan 8.190 nan 0.000 0.435 492 P HA 0.343 nan 4.420 nan 0.000 0.274 492 P C -1.299 175.807 177.300 -0.323 0.000 1.237 492 P CA 0.190 62.768 63.100 -0.870 0.000 0.793 492 P CB 0.399 31.584 31.700 -0.859 0.000 0.977 493 H N 0.568 119.421 119.070 -0.361 0.000 2.991 493 H HA 0.215 4.770 4.556 -0.002 0.000 0.304 493 H C 0.045 175.413 175.328 0.066 0.000 1.040 493 H CA -0.595 55.257 56.048 -0.328 0.000 1.410 493 H CB 0.192 29.665 29.762 -0.482 0.000 1.529 493 H HN 0.424 nan 8.280 nan 0.000 0.509 494 D N 1.331 121.901 120.400 0.284 0.000 2.372 494 D HA -0.059 4.580 4.640 -0.002 0.000 0.243 494 D C 0.633 177.123 176.300 0.316 0.000 1.297 494 D CA -0.265 53.889 54.000 0.257 0.000 0.958 494 D CB 1.067 41.971 40.800 0.172 0.000 1.114 494 D HN 0.304 nan 8.370 nan 0.000 0.496 495 E N -0.926 119.401 120.200 0.212 0.000 2.416 495 E HA -0.006 4.343 4.350 -0.002 0.000 0.189 495 E C 1.181 177.842 176.600 0.101 0.000 1.091 495 E CA 0.207 56.721 56.400 0.190 0.000 0.889 495 E CB -0.603 29.181 29.700 0.140 0.000 1.015 495 E HN 0.617 nan 8.360 nan 0.000 0.479 496 T N -1.885 112.700 114.554 0.051 0.000 3.023 496 T HA -0.072 4.277 4.350 -0.002 0.000 0.266 496 T C 0.868 175.461 174.700 -0.178 0.000 1.093 496 T CA 0.515 62.550 62.100 -0.108 0.000 1.129 496 T CB -0.236 68.496 68.868 -0.226 0.000 0.899 496 T HN 0.048 nan 8.240 nan 0.000 0.491 497 Y N 0.202 120.469 120.300 -0.055 0.000 2.300 497 Y HA 0.453 5.002 4.550 -0.002 0.000 0.328 497 Y C 0.681 176.567 175.900 -0.024 0.000 1.270 497 Y CA -1.322 56.719 58.100 -0.098 0.000 1.352 497 Y CB 0.839 39.210 38.460 -0.147 0.000 1.286 497 Y HN 0.093 nan 8.280 nan 0.000 0.536 498 C N 3.534 122.878 119.300 0.074 0.000 3.432 498 C HA 0.241 4.700 4.460 -0.002 0.000 0.242 498 C C 0.479 175.301 174.990 -0.280 0.000 1.152 498 C CA -0.868 58.098 59.018 -0.086 0.000 1.242 498 C CB -1.465 26.248 27.740 -0.045 0.000 1.802 498 C HN 0.900 nan 8.230 nan 0.000 0.577 499 D N 2.724 122.911 120.400 -0.356 0.000 2.117 499 D HA -0.064 4.575 4.640 -0.002 0.000 0.198 499 D C -0.520 175.404 176.300 -0.627 0.000 0.982 499 D CA 1.407 55.201 54.000 -0.342 0.000 0.828 499 D CB -0.802 39.941 40.800 -0.094 0.000 0.967 499 D HN 0.434 nan 8.370 nan 0.000 0.464 500 P HA -0.145 nan 4.420 nan 0.000 0.216 500 P C 1.203 178.096 177.300 -0.678 0.000 1.153 500 P CA 1.716 64.014 63.100 -1.336 0.000 0.858 500 P CB -0.136 30.351 31.700 -2.022 0.000 0.789 501 A N -0.424 122.027 122.820 -0.614 0.000 2.178 501 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 501 A C 2.138 179.706 177.584 -0.026 0.000 1.157 501 A CA 1.436 53.262 52.037 -0.352 0.000 0.689 501 A CB -1.349 17.449 19.000 -0.336 0.000 0.787 501 A HN 0.201 nan 8.150 nan 0.000 0.465 502 S N -0.704 115.041 115.700 0.076 0.000 2.555 502 S HA 0.136 4.605 4.470 -0.002 0.000 0.230 502 S C 0.605 175.794 174.600 0.982 0.000 0.978 502 S CA 0.044 58.568 58.200 0.540 0.000 0.934 502 S CB -0.296 63.215 63.200 0.520 0.000 0.766 502 S HN 0.539 nan 8.310 nan 0.000 0.533 503 L N 1.101 122.517 121.223 0.323 0.000 2.334 503 L HA 0.327 4.666 4.340 -0.002 0.000 0.277 503 L C 1.128 177.981 176.870 -0.029 0.000 1.075 503 L CA -0.431 54.376 54.840 -0.055 0.000 0.804 503 L CB 0.962 42.755 42.059 -0.443 0.000 1.174 503 L HN 0.176 nan 8.230 nan 0.000 0.438 504 F N 2.852 122.634 119.950 -0.280 0.000 2.154 504 F HA -0.271 4.254 4.527 -0.002 0.000 0.301 504 F C 2.122 177.693 175.800 -0.382 0.000 1.087 504 F CA 1.791 59.364 58.000 -0.711 0.000 1.274 504 F CB 0.017 38.708 39.000 -0.515 0.000 1.009 504 F HN 0.623 nan 8.300 nan 0.000 0.485 505 H N -1.310 117.743 119.070 -0.029 0.000 2.470 505 H HA -0.041 4.514 4.556 -0.002 0.000 0.289 505 H C 2.392 177.730 175.328 0.018 0.000 1.033 505 H CA 1.323 57.441 56.048 0.116 0.000 1.331 505 H CB -0.187 29.758 29.762 0.306 0.000 1.414 505 H HN 0.269 nan 8.280 nan 0.000 0.545 506 V N 1.122 121.030 119.914 -0.011 0.000 2.255 506 V HA -0.194 3.925 4.120 -0.002 0.000 0.243 506 V C 2.572 178.654 176.094 -0.020 0.000 1.038 506 V CA 2.028 64.321 62.300 -0.012 0.000 1.008 506 V CB -0.429 31.245 31.823 -0.249 0.000 0.645 506 V HN 0.486 nan 8.190 nan 0.000 0.449 507 S N -0.466 115.125 115.700 -0.182 0.000 2.522 507 S HA -0.002 4.467 4.470 -0.002 0.000 0.227 507 S C 1.182 175.609 174.600 -0.288 0.000 0.986 507 S CA 0.717 58.799 58.200 -0.197 0.000 0.929 507 S CB -0.435 62.683 63.200 -0.136 0.000 0.769 507 S HN 0.686 nan 8.310 nan 0.000 0.529 508 N N 1.478 119.930 118.700 -0.414 0.000 2.275 508 N HA 0.099 4.838 4.740 -0.002 0.000 0.236 508 N C -1.009 174.396 175.510 -0.175 0.000 1.154 508 N CA 0.194 52.996 53.050 -0.414 0.000 0.866 508 N CB 0.297 38.207 38.487 -0.963 0.000 1.093 508 N HN 0.292 nan 8.380 nan 0.000 0.515 509 D N 0.773 121.181 120.400 0.013 0.000 2.828 509 D HA -0.235 4.404 4.640 -0.002 0.000 0.241 509 D C -1.551 174.818 176.300 0.115 0.000 1.142 509 D CA 1.023 55.181 54.000 0.263 0.000 0.755 509 D CB -1.406 39.544 40.800 0.249 0.000 1.014 509 D HN 0.308 nan 8.370 nan 0.000 0.420 510 Y N 0.140 120.565 120.300 0.209 0.000 2.346 510 Y HA 0.351 4.900 4.550 -0.002 0.000 0.332 510 Y C 0.531 176.266 175.900 -0.274 0.000 0.985 510 Y CA -0.626 57.483 58.100 0.015 0.000 1.112 510 Y CB 1.641 40.187 38.460 0.143 0.000 1.170 510 Y HN 0.112 nan 8.280 nan 0.000 0.447 511 S N 2.452 117.687 115.700 -0.775 0.000 2.558 511 S HA -0.037 4.432 4.470 -0.002 0.000 0.291 511 S C 0.355 174.884 174.600 -0.119 0.000 1.306 511 S CA 0.058 57.700 58.200 -0.930 0.000 1.056 511 S CB 0.341 62.932 63.200 -1.015 0.000 0.836 511 S HN 0.757 nan 8.310 nan 0.000 0.504 512 F N 1.899 121.727 119.950 -0.203 0.000 2.553 512 F HA 0.236 4.762 4.527 -0.002 0.000 0.282 512 F C 1.862 177.619 175.800 -0.072 0.000 1.089 512 F CA -0.289 57.678 58.000 -0.055 0.000 1.411 512 F CB -0.050 38.921 39.000 -0.049 0.000 1.125 512 F HN 0.644 nan 8.300 nan 0.000 0.610 513 I N 2.060 122.622 120.570 -0.014 0.000 2.597 513 I HA -0.312 3.857 4.170 -0.002 0.000 0.262 513 I C 2.663 178.764 176.117 -0.028 0.000 1.194 513 I CA 1.242 62.522 61.300 -0.033 0.000 1.437 513 I CB -0.589 37.428 38.000 0.028 0.000 1.096 513 I HN 0.141 nan 8.210 nan 0.000 0.451 514 R N -0.162 120.257 120.500 -0.135 0.000 2.103 514 R HA -0.265 4.074 4.340 -0.002 0.000 0.242 514 R C 1.939 178.071 176.300 -0.280 0.000 1.142 514 R CA 2.171 58.156 56.100 -0.193 0.000 0.960 514 R CB -1.493 28.584 30.300 -0.370 0.000 0.858 514 R HN 0.349 nan 8.270 nan 0.000 0.439 515 Y N -0.191 120.000 120.300 -0.181 0.000 2.421 515 Y HA -0.137 4.412 4.550 -0.002 0.000 0.292 515 Y C 2.251 178.080 175.900 -0.118 0.000 1.136 515 Y CA 0.984 58.958 58.100 -0.209 0.000 1.255 515 Y CB -0.667 37.504 38.460 -0.481 0.000 0.991 515 Y HN 0.153 nan 8.280 nan 0.000 0.552 516 Y N 0.913 121.157 120.300 -0.093 0.000 2.153 516 Y HA -0.219 4.330 4.550 -0.002 0.000 0.289 516 Y C 2.816 178.623 175.900 -0.155 0.000 1.119 516 Y CA 2.079 60.125 58.100 -0.090 0.000 1.116 516 Y CB -0.605 37.802 38.460 -0.087 0.000 1.004 516 Y HN 0.186 nan 8.280 nan 0.000 0.501 517 T N -0.307 114.268 114.554 0.034 0.000 2.699 517 T HA -0.316 4.033 4.350 -0.002 0.000 0.268 517 T C 2.081 176.449 174.700 -0.553 0.000 1.036 517 T CA 1.662 63.555 62.100 -0.345 0.000 1.147 517 T CB -0.758 67.936 68.868 -0.290 0.000 0.862 517 T HN 0.453 nan 8.240 nan 0.000 0.446 518 R N 1.368 121.759 120.500 -0.181 0.000 2.112 518 R HA -0.186 4.153 4.340 -0.002 0.000 0.242 518 R C 2.309 178.532 176.300 -0.128 0.000 1.137 518 R CA 2.457 58.530 56.100 -0.044 0.000 0.944 518 R CB -1.312 29.022 30.300 0.056 0.000 0.857 518 R HN 0.511 nan 8.270 nan 0.000 0.435 519 T N 1.400 115.865 114.554 -0.148 0.000 2.915 519 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 519 T C 1.754 176.395 174.700 -0.097 0.000 1.071 519 T CA 1.016 63.043 62.100 -0.121 0.000 1.132 519 T CB -0.079 68.735 68.868 -0.090 0.000 0.878 519 T HN 0.070 nan 8.240 nan 0.000 0.479 520 L N 0.029 121.107 121.223 -0.241 0.000 1.982 520 L HA 0.038 4.377 4.340 -0.002 0.000 0.206 520 L C 2.215 178.989 176.870 -0.160 0.000 1.078 520 L CA 1.636 56.369 54.840 -0.178 0.000 0.749 520 L CB -1.192 40.710 42.059 -0.263 0.000 0.894 520 L HN 0.171 nan 8.230 nan 0.000 0.436 521 Y N 0.143 120.274 120.300 -0.281 0.000 2.096 521 Y HA -0.395 4.154 4.550 -0.002 0.000 0.276 521 Y C 2.730 178.224 175.900 -0.677 0.000 1.209 521 Y CA 1.558 59.274 58.100 -0.641 0.000 1.137 521 Y CB -1.340 36.639 38.460 -0.801 0.000 0.956 521 Y HN 0.346 nan 8.280 nan 0.000 0.506 522 Q N -0.767 118.883 119.800 -0.250 0.000 2.028 522 Q HA -0.270 4.069 4.340 -0.002 0.000 0.213 522 Q C 2.008 177.810 176.000 -0.330 0.000 1.017 522 Q CA 2.744 58.367 55.803 -0.300 0.000 0.875 522 Q CB -0.465 27.966 28.738 -0.512 0.000 0.962 522 Q HN 0.472 nan 8.270 nan 0.000 0.413 523 F N 0.314 120.187 119.950 -0.130 0.000 2.325 523 F HA -0.094 4.431 4.527 -0.002 0.000 0.299 523 F C 2.463 178.234 175.800 -0.048 0.000 1.090 523 F CA 0.917 58.851 58.000 -0.110 0.000 1.392 523 F CB -0.275 38.642 39.000 -0.138 0.000 1.053 523 F HN 0.194 nan 8.300 nan 0.000 0.521 524 Q N -0.173 119.662 119.800 0.058 0.000 1.956 524 Q HA -0.218 4.120 4.340 -0.002 0.000 0.208 524 Q C 2.201 178.246 176.000 0.075 0.000 0.998 524 Q CA 1.985 57.796 55.803 0.015 0.000 0.855 524 Q CB -0.658 28.017 28.738 -0.105 0.000 0.928 524 Q HN 0.260 nan 8.270 nan 0.000 0.418 525 F N 1.094 121.038 119.950 -0.010 0.000 2.085 525 F HA -0.310 4.216 4.527 -0.002 0.000 0.299 525 F C 2.624 178.404 175.800 -0.034 0.000 1.096 525 F CA 1.873 59.839 58.000 -0.057 0.000 1.227 525 F CB -1.116 37.803 39.000 -0.135 0.000 0.983 525 F HN 0.198 nan 8.300 nan 0.000 0.482 526 Q N 0.211 120.106 119.800 0.158 0.000 2.079 526 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 526 Q C 2.223 178.289 176.000 0.111 0.000 0.974 526 Q CA 1.813 57.670 55.803 0.090 0.000 0.840 526 Q CB -0.446 28.313 28.738 0.035 0.000 0.898 526 Q HN 0.499 nan 8.270 nan 0.000 0.430 527 E N -0.845 119.441 120.200 0.142 0.000 2.118 527 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 527 E C 1.617 178.285 176.600 0.115 0.000 0.992 527 E CA 1.169 57.650 56.400 0.135 0.000 0.804 527 E CB -0.145 29.638 29.700 0.139 0.000 0.741 527 E HN 0.488 nan 8.360 nan 0.000 0.458 528 A N 0.460 123.353 122.820 0.120 0.000 1.929 528 A HA -0.096 4.222 4.320 -0.002 0.000 0.216 528 A C 2.027 179.660 177.584 0.080 0.000 1.176 528 A CA 0.655 52.755 52.037 0.106 0.000 0.628 528 A CB -0.330 18.748 19.000 0.129 0.000 0.816 528 A HN 0.245 nan 8.150 nan 0.000 0.444 529 L N -0.458 120.809 121.223 0.072 0.000 2.093 529 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 529 L C 2.499 179.392 176.870 0.038 0.000 1.085 529 L CA 1.528 56.391 54.840 0.038 0.000 0.755 529 L CB -0.769 41.301 42.059 0.017 0.000 0.904 529 L HN 0.512 nan 8.230 nan 0.000 0.435 530 c N -1.479 117.150 118.600 0.048 0.000 2.450 530 c HA -0.107 4.462 4.570 -0.002 0.000 0.279 530 c C 2.670 176.824 174.090 0.106 0.000 1.335 530 c CA 0.064 56.427 56.329 0.056 0.000 1.749 530 c CB -0.743 41.773 42.510 0.011 0.000 1.963 530 c HN 0.555 nan 8.230 nan 0.000 0.501 531 Q N 1.152 121.009 119.800 0.094 0.000 2.061 531 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 531 Q C 2.543 178.583 176.000 0.065 0.000 0.984 531 Q CA 1.974 57.827 55.803 0.084 0.000 0.846 531 Q CB -0.327 28.456 28.738 0.075 0.000 0.902 531 Q HN 0.755 nan 8.270 nan 0.000 0.421 532 A N 1.001 123.853 122.820 0.054 0.000 1.902 532 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 532 A C 2.121 179.727 177.584 0.036 0.000 1.181 532 A CA 1.513 53.573 52.037 0.038 0.000 0.623 532 A CB -0.673 18.343 19.000 0.027 0.000 0.818 532 A HN 0.386 nan 8.150 nan 0.000 0.443 533 A N -1.156 121.691 122.820 0.045 0.000 2.261 533 A HA 0.230 4.549 4.320 -0.002 0.000 0.208 533 A C 0.749 178.376 177.584 0.070 0.000 1.223 533 A CA 0.602 52.668 52.037 0.048 0.000 0.833 533 A CB -0.412 18.614 19.000 0.043 0.000 0.830 533 A HN 0.360 nan 8.150 nan 0.000 0.483 534 K N 0.016 120.457 120.400 0.068 0.000 3.077 534 K HA -0.223 4.096 4.320 -0.002 0.000 0.264 534 K C -0.211 176.430 176.600 0.069 0.000 1.008 534 K CA 1.090 57.410 56.287 0.055 0.000 0.740 534 K CB -2.354 30.164 32.500 0.030 0.000 1.273 534 K HN 0.905 nan 8.250 nan 0.000 0.477 535 H N 1.184 120.261 119.070 0.010 0.000 2.764 535 H HA 0.094 4.649 4.556 -0.002 0.000 0.341 535 H C 1.335 176.663 175.328 -0.000 0.000 1.072 535 H CA 0.314 56.365 56.048 0.005 0.000 1.444 535 H CB 0.849 30.617 29.762 0.010 0.000 1.458 535 H HN 0.115 nan 8.280 nan 0.000 0.572 536 E N 3.494 123.253 120.200 -0.736 0.000 1.987 536 E HA -0.027 4.322 4.350 -0.002 0.000 0.198 536 E C 1.405 177.674 176.600 -0.552 0.000 0.968 536 E CA 0.893 56.978 56.400 -0.524 0.000 0.867 536 E CB -0.818 28.662 29.700 -0.367 0.000 0.819 536 E HN 0.767 nan 8.360 nan 0.000 0.516 537 G N 1.822 110.282 108.800 -0.567 0.000 2.679 537 G HA2 0.161 4.120 3.960 -0.002 0.000 0.202 537 G HA3 0.161 4.120 3.960 -0.002 0.000 0.202 537 G C -2.116 172.763 174.900 -0.036 0.000 1.566 537 G CA -0.458 44.518 45.100 -0.208 0.000 1.074 537 G HN 0.140 nan 8.290 nan 0.000 0.564 538 P HA 0.156 nan 4.420 nan 0.000 0.272 538 P C 0.835 178.125 177.300 -0.017 0.000 1.230 538 P CA -0.670 62.414 63.100 -0.027 0.000 0.788 538 P CB 0.815 32.443 31.700 -0.119 0.000 0.949 539 L N 2.545 123.785 121.223 0.027 0.000 2.046 539 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 539 L C 2.134 179.007 176.870 0.005 0.000 1.077 539 L CA 1.813 56.700 54.840 0.077 0.000 0.747 539 L CB -1.536 40.642 42.059 0.200 0.000 0.896 539 L HN 0.536 nan 8.230 nan 0.000 0.432 540 H N -1.246 117.730 119.070 -0.158 0.000 2.568 540 H HA -0.108 4.447 4.556 -0.002 0.000 0.281 540 H C 1.372 176.699 175.328 -0.001 0.000 1.028 540 H CA 1.011 56.884 56.048 -0.292 0.000 1.199 540 H CB -0.162 29.163 29.762 -0.729 0.000 1.352 540 H HN 0.406 nan 8.280 nan 0.000 0.605 541 K N 0.403 120.567 120.400 -0.393 0.000 2.358 541 K HA 0.138 4.457 4.320 -0.002 0.000 0.200 541 K C -0.222 176.267 176.600 -0.186 0.000 1.030 541 K CA -0.203 55.937 56.287 -0.246 0.000 1.097 541 K CB 0.468 32.822 32.500 -0.244 0.000 0.862 541 K HN 0.249 nan 8.250 nan 0.000 0.534 542 c N 1.740 120.122 118.600 -0.363 0.000 2.415 542 c HA 0.321 4.890 4.570 -0.002 0.000 0.369 542 c C -0.620 173.348 174.090 -0.203 0.000 1.279 542 c CA -0.599 55.363 56.329 -0.612 0.000 1.886 542 c CB -0.033 42.042 42.510 -0.725 0.000 2.468 542 c HN 0.337 nan 8.230 nan 0.000 0.553 543 D N 4.195 124.527 120.400 -0.113 0.000 2.481 543 D HA 0.276 4.915 4.640 -0.002 0.000 0.246 543 D C 0.846 177.171 176.300 0.042 0.000 1.109 543 D CA -0.676 53.328 54.000 0.007 0.000 0.845 543 D CB 0.904 41.757 40.800 0.088 0.000 1.160 543 D HN 0.652 nan 8.370 nan 0.000 0.534 544 I N 0.438 121.045 120.570 0.061 0.000 3.444 544 I HA 0.114 4.283 4.170 -0.002 0.000 0.287 544 I C 0.348 176.466 176.117 0.001 0.000 1.302 544 I CA -0.327 60.991 61.300 0.030 0.000 1.368 544 I CB -0.207 37.798 38.000 0.009 0.000 1.048 544 I HN 0.003 nan 8.210 nan 0.000 0.487 545 S N 2.667 118.425 115.700 0.097 0.000 2.558 545 S HA -0.034 4.435 4.470 -0.002 0.000 0.287 545 S C 0.876 175.462 174.600 -0.023 0.000 1.321 545 S CA 0.244 58.460 58.200 0.027 0.000 1.048 545 S CB 0.009 63.371 63.200 0.271 0.000 0.844 545 S HN 0.685 nan 8.310 nan 0.000 0.512 546 N N -0.372 118.279 118.700 -0.081 0.000 2.732 546 N HA -0.171 4.568 4.740 -0.002 0.000 0.250 546 N C -0.220 175.255 175.510 -0.059 0.000 1.097 546 N CA 1.191 54.205 53.050 -0.061 0.000 0.812 546 N CB -1.224 37.251 38.487 -0.019 0.000 1.148 546 N HN 0.557 nan 8.380 nan 0.000 0.572 547 S N 0.484 116.138 115.700 -0.077 0.000 2.695 547 S HA 0.296 4.765 4.470 -0.002 0.000 0.275 547 S C 1.525 176.083 174.600 -0.069 0.000 1.203 547 S CA 0.128 58.295 58.200 -0.054 0.000 1.061 547 S CB 0.299 63.481 63.200 -0.030 0.000 1.152 547 S HN 0.320 nan 8.310 nan 0.000 0.495 548 T N 2.462 116.978 114.554 -0.063 0.000 2.803 548 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 548 T C 1.317 175.988 174.700 -0.049 0.000 1.052 548 T CA 1.569 63.629 62.100 -0.067 0.000 1.136 548 T CB -0.455 68.377 68.868 -0.060 0.000 0.864 548 T HN 0.635 nan 8.240 nan 0.000 0.467 549 E N 2.710 122.892 120.200 -0.031 0.000 2.038 549 E HA 0.033 4.382 4.350 -0.002 0.000 0.195 549 E C 2.596 179.187 176.600 -0.015 0.000 1.000 549 E CA 1.351 57.742 56.400 -0.016 0.000 0.803 549 E CB -1.017 28.680 29.700 -0.004 0.000 0.750 549 E HN 0.645 nan 8.360 nan 0.000 0.448 550 A N 1.059 123.867 122.820 -0.021 0.000 1.902 550 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 550 A C 2.499 180.061 177.584 -0.037 0.000 1.181 550 A CA 1.827 53.850 52.037 -0.023 0.000 0.623 550 A CB -1.442 17.543 19.000 -0.025 0.000 0.818 550 A HN 0.341 nan 8.150 nan 0.000 0.443 551 G N -0.737 108.029 108.800 -0.057 0.000 2.446 551 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 551 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 551 G C 1.612 176.507 174.900 -0.010 0.000 1.168 551 G CA 1.457 46.523 45.100 -0.057 0.000 0.771 551 G HN 0.557 nan 8.290 nan 0.000 0.551 552 Q N 0.509 120.303 119.800 -0.010 0.000 2.061 552 Q HA -0.082 4.256 4.340 -0.002 0.000 0.204 552 Q C 2.496 178.535 176.000 0.065 0.000 0.984 552 Q CA 1.688 57.511 55.803 0.034 0.000 0.846 552 Q CB -0.302 28.442 28.738 0.010 0.000 0.902 552 Q HN 0.350 nan 8.270 nan 0.000 0.421 553 K N -0.241 120.172 120.400 0.021 0.000 2.001 553 K HA -0.187 4.132 4.320 -0.002 0.000 0.214 553 K C 2.071 178.653 176.600 -0.029 0.000 1.050 553 K CA 1.544 57.833 56.287 0.003 0.000 0.934 553 K CB -0.699 31.798 32.500 -0.006 0.000 0.718 553 K HN 0.310 nan 8.250 nan 0.000 0.443 554 L N 0.675 121.864 121.223 -0.056 0.000 1.989 554 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 554 L C 2.280 179.084 176.870 -0.110 0.000 1.071 554 L CA 1.623 56.376 54.840 -0.145 0.000 0.749 554 L CB -0.741 41.230 42.059 -0.148 0.000 0.890 554 L HN 0.170 nan 8.230 nan 0.000 0.431 555 F N 0.294 120.155 119.950 -0.148 0.000 2.126 555 F HA -0.295 4.231 4.527 -0.002 0.000 0.299 555 F C 2.248 177.993 175.800 -0.092 0.000 1.096 555 F CA 1.849 59.775 58.000 -0.123 0.000 1.255 555 F CB -0.314 38.632 39.000 -0.091 0.000 0.997 555 F HN 0.255 nan 8.300 nan 0.000 0.479 556 N N 0.656 119.342 118.700 -0.024 0.000 2.192 556 N HA -0.233 4.506 4.740 -0.002 0.000 0.188 556 N C 1.675 177.094 175.510 -0.153 0.000 1.013 556 N CA 2.090 55.087 53.050 -0.089 0.000 0.863 556 N CB -0.485 38.004 38.487 0.003 0.000 0.990 556 N HN 0.590 nan 8.380 nan 0.000 0.430 557 M N -1.873 117.631 119.600 -0.160 0.000 2.486 557 M HA 0.226 4.705 4.480 -0.002 0.000 0.264 557 M C 1.451 177.652 176.300 -0.165 0.000 1.125 557 M CA 0.814 56.036 55.300 -0.131 0.000 1.144 557 M CB -0.198 32.344 32.600 -0.096 0.000 1.353 557 M HN -0.191 nan 8.290 nan 0.000 0.466 558 L N 1.658 122.698 121.223 -0.305 0.000 1.989 558 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 558 L C 2.738 179.569 176.870 -0.065 0.000 1.071 558 L CA 2.317 56.977 54.840 -0.299 0.000 0.749 558 L CB -0.858 40.958 42.059 -0.405 0.000 0.890 558 L HN 0.549 nan 8.230 nan 0.000 0.431 559 R N -1.472 118.809 120.500 -0.365 0.000 2.285 559 R HA -0.084 4.255 4.340 -0.002 0.000 0.213 559 R C 1.713 177.973 176.300 -0.066 0.000 1.068 559 R CA 0.772 56.708 56.100 -0.274 0.000 1.004 559 R CB -0.864 29.103 30.300 -0.555 0.000 0.873 559 R HN 0.139 nan 8.270 nan 0.000 0.467 560 L N 0.781 121.968 121.223 -0.059 0.000 2.362 560 L HA 0.121 4.460 4.340 -0.002 0.000 0.219 560 L C 1.486 178.329 176.870 -0.046 0.000 1.134 560 L CA 1.597 56.409 54.840 -0.047 0.000 0.807 560 L CB -1.240 40.783 42.059 -0.059 0.000 0.927 560 L HN 0.602 nan 8.230 nan 0.000 0.447 561 G N -0.184 108.632 108.800 0.027 0.000 2.582 561 G HA2 -0.477 3.482 3.960 -0.002 0.000 0.300 561 G HA3 -0.477 3.482 3.960 -0.002 0.000 0.300 561 G C 0.987 175.727 174.900 -0.268 0.000 1.300 561 G CA 0.605 45.547 45.100 -0.262 0.000 0.959 561 G HN 0.312 nan 8.290 nan 0.000 0.548 562 K N 0.698 120.883 120.400 -0.360 0.000 2.522 562 K HA 0.246 4.564 4.320 -0.002 0.000 0.194 562 K C 2.342 178.832 176.600 -0.182 0.000 1.026 562 K CA 1.090 57.224 56.287 -0.255 0.000 1.119 562 K CB -0.308 32.039 32.500 -0.256 0.000 0.856 562 K HN 0.608 nan 8.250 nan 0.000 0.513 563 S N -0.045 115.557 115.700 -0.164 0.000 2.660 563 S HA 0.047 4.515 4.470 -0.002 0.000 0.223 563 S C -0.157 174.371 174.600 -0.120 0.000 0.963 563 S CA -0.086 58.039 58.200 -0.125 0.000 0.932 563 S CB 0.059 63.197 63.200 -0.104 0.000 0.775 563 S HN 0.124 nan 8.310 nan 0.000 0.531 564 E N 1.247 121.364 120.200 -0.138 0.000 2.343 564 E HA 0.405 4.754 4.350 -0.002 0.000 0.278 564 E C -3.222 173.278 176.600 -0.166 0.000 0.910 564 E CA -2.189 54.120 56.400 -0.152 0.000 0.757 564 E CB 1.686 31.295 29.700 -0.151 0.000 1.218 564 E HN 0.088 nan 8.360 nan 0.000 0.435 565 P HA -0.005 nan 4.420 nan 0.000 0.267 565 P C 1.260 178.408 177.300 -0.252 0.000 1.205 565 P CA -0.205 62.770 63.100 -0.208 0.000 0.765 565 P CB 0.194 31.753 31.700 -0.236 0.000 0.828 566 W N 3.283 124.432 121.300 -0.252 0.000 2.331 566 W HA -0.228 4.431 4.660 -0.002 0.000 0.291 566 W C 0.877 177.352 176.519 -0.074 0.000 1.214 566 W CA 1.840 58.946 57.345 -0.399 0.000 1.228 566 W CB -2.523 26.647 29.460 -0.483 0.000 1.135 566 W HN 0.322 nan 8.180 nan 0.000 0.537 567 T N 0.265 114.377 114.554 -0.736 0.000 2.708 567 T HA -0.261 4.088 4.350 -0.002 0.000 0.266 567 T C 2.064 176.738 174.700 -0.043 0.000 1.037 567 T CA 1.591 63.364 62.100 -0.544 0.000 1.146 567 T CB -1.026 67.469 68.868 -0.623 0.000 0.865 567 T HN 0.198 nan 8.240 nan 0.000 0.435 568 L N 1.341 122.479 121.223 -0.142 0.000 2.072 568 L HA 0.180 4.519 4.340 -0.002 0.000 0.205 568 L C 2.901 179.729 176.870 -0.071 0.000 1.079 568 L CA 1.994 56.689 54.840 -0.242 0.000 0.752 568 L CB -1.535 40.072 42.059 -0.752 0.000 0.906 568 L HN 0.413 nan 8.230 nan 0.000 0.436 569 A N 0.320 123.108 122.820 -0.052 0.000 1.908 569 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 569 A C 2.205 179.943 177.584 0.255 0.000 1.181 569 A CA 2.042 54.112 52.037 0.055 0.000 0.627 569 A CB -0.863 18.122 19.000 -0.024 0.000 0.818 569 A HN 0.493 nan 8.150 nan 0.000 0.445 570 L N -0.108 121.352 121.223 0.396 0.000 2.056 570 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 570 L C 2.269 179.308 176.870 0.281 0.000 1.078 570 L CA 2.575 57.691 54.840 0.460 0.000 0.749 570 L CB -0.614 41.739 42.059 0.489 0.000 0.901 570 L HN 0.579 nan 8.230 nan 0.000 0.433 571 E N -0.708 119.622 120.200 0.216 0.000 2.153 571 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 571 E C 1.593 178.280 176.600 0.145 0.000 0.988 571 E CA 1.161 57.670 56.400 0.182 0.000 0.811 571 E CB 0.015 29.846 29.700 0.217 0.000 0.746 571 E HN 0.585 nan 8.360 nan 0.000 0.466 572 N N -0.103 118.669 118.700 0.120 0.000 2.396 572 N HA -0.105 4.634 4.740 -0.002 0.000 0.180 572 N C 1.754 177.318 175.510 0.091 0.000 1.028 572 N CA 0.833 53.932 53.050 0.083 0.000 0.893 572 N CB 0.119 38.630 38.487 0.040 0.000 0.967 572 N HN 0.092 nan 8.380 nan 0.000 0.440 573 V N 0.131 120.127 119.914 0.137 0.000 2.374 573 V HA -0.033 4.086 4.120 -0.002 0.000 0.241 573 V C 2.148 178.331 176.094 0.149 0.000 1.034 573 V CA 1.339 63.719 62.300 0.133 0.000 1.037 573 V CB -0.496 31.443 31.823 0.194 0.000 0.682 573 V HN 0.241 nan 8.190 nan 0.000 0.463 574 V N -2.320 117.704 119.914 0.182 0.000 3.645 574 V HA 0.654 4.772 4.120 -0.002 0.000 0.275 574 V C 1.238 177.408 176.094 0.127 0.000 1.356 574 V CA 0.532 62.927 62.300 0.158 0.000 1.051 574 V CB -0.144 31.780 31.823 0.168 0.000 0.828 574 V HN 0.936 nan 8.190 nan 0.000 0.441 575 G N 0.358 109.234 108.800 0.127 0.000 2.291 575 G HA2 0.257 4.216 3.960 -0.002 0.000 0.271 575 G HA3 0.257 4.216 3.960 -0.002 0.000 0.271 575 G C 0.021 174.990 174.900 0.115 0.000 1.099 575 G CA 0.291 45.458 45.100 0.111 0.000 0.919 575 G HN 2.010 nan 8.290 nan 0.000 0.496 576 A N -0.885 122.019 122.820 0.139 0.000 2.488 576 A HA 0.803 5.122 4.320 -0.002 0.000 0.295 576 A C 0.681 178.365 177.584 0.166 0.000 1.045 576 A CA 0.118 52.239 52.037 0.140 0.000 0.703 576 A CB 0.955 20.042 19.000 0.144 0.000 1.271 576 A HN 0.216 nan 8.150 nan 0.000 0.400 577 K N 0.484 120.963 120.400 0.133 0.000 2.155 577 K HA -0.030 4.289 4.320 -0.002 0.000 0.203 577 K C 0.638 177.334 176.600 0.160 0.000 1.052 577 K CA 1.039 57.394 56.287 0.114 0.000 0.948 577 K CB 0.084 32.595 32.500 0.018 0.000 0.728 577 K HN 0.622 nan 8.250 nan 0.000 0.448 578 N N -0.074 118.773 118.700 0.244 0.000 2.701 578 N HA 0.234 4.973 4.740 -0.002 0.000 0.290 578 N C -0.980 174.788 175.510 0.429 0.000 1.338 578 N CA -0.846 52.446 53.050 0.404 0.000 0.799 578 N CB 1.036 39.739 38.487 0.360 0.000 1.491 578 N HN -0.083 nan 8.380 nan 0.000 0.540 579 M N 0.605 120.494 119.600 0.483 0.000 2.248 579 M HA 0.385 4.864 4.480 -0.002 0.000 0.337 579 M C -0.492 175.933 176.300 0.208 0.000 1.121 579 M CA 0.035 55.527 55.300 0.320 0.000 1.155 579 M CB 0.410 33.098 32.600 0.147 0.000 1.514 579 M HN 0.349 nan 8.290 nan 0.000 0.452 580 N N 1.947 120.735 118.700 0.146 0.000 2.336 580 N HA 0.279 5.017 4.740 -0.002 0.000 0.290 580 N C -0.897 174.664 175.510 0.085 0.000 1.058 580 N CA -0.740 52.384 53.050 0.123 0.000 0.865 580 N CB 2.410 40.969 38.487 0.119 0.000 1.581 580 N HN 0.663 nan 8.380 nan 0.000 0.480 581 V N 3.637 123.600 119.914 0.081 0.000 3.354 581 V HA 0.082 4.201 4.120 -0.002 0.000 0.258 581 V C 2.254 178.363 176.094 0.025 0.000 1.159 581 V CA 1.143 63.468 62.300 0.042 0.000 1.125 581 V CB -0.403 31.441 31.823 0.036 0.000 0.774 581 V HN 0.698 nan 8.190 nan 0.000 0.464 582 R N 2.155 122.682 120.500 0.046 0.000 2.113 582 R HA -0.124 4.215 4.340 -0.002 0.000 0.244 582 R C -0.382 175.937 176.300 0.032 0.000 1.142 582 R CA 2.797 58.921 56.100 0.040 0.000 0.953 582 R CB -2.058 28.276 30.300 0.057 0.000 0.860 582 R HN 0.401 nan 8.270 nan 0.000 0.438 583 P HA -0.162 nan 4.420 nan 0.000 0.214 583 P C 1.566 178.843 177.300 -0.039 0.000 1.163 583 P CA 1.335 64.474 63.100 0.065 0.000 0.889 583 P CB -0.222 31.555 31.700 0.128 0.000 0.790 584 L N -1.063 120.080 121.223 -0.134 0.000 1.978 584 L HA -0.232 4.107 4.340 -0.002 0.000 0.218 584 L C 2.148 178.889 176.870 -0.216 0.000 1.075 584 L CA 1.820 56.370 54.840 -0.485 0.000 0.767 584 L CB -0.965 40.938 42.059 -0.260 0.000 0.890 584 L HN -0.091 nan 8.230 nan 0.000 0.434 585 L N 0.157 121.334 121.223 -0.077 0.000 2.043 585 L HA -0.290 4.049 4.340 -0.002 0.000 0.212 585 L C 2.265 179.148 176.870 0.021 0.000 1.075 585 L CA 2.193 57.018 54.840 -0.025 0.000 0.752 585 L CB -1.780 40.250 42.059 -0.048 0.000 0.891 585 L HN 0.450 nan 8.230 nan 0.000 0.432 586 N N -1.808 116.904 118.700 0.020 0.000 2.120 586 N HA -0.275 4.464 4.740 -0.002 0.000 0.188 586 N C 1.918 177.452 175.510 0.041 0.000 1.024 586 N CA 1.164 54.244 53.050 0.051 0.000 0.852 586 N CB -0.303 38.223 38.487 0.065 0.000 1.003 586 N HN 0.304 nan 8.380 nan 0.000 0.424 587 Y N 0.368 120.557 120.300 -0.185 0.000 2.207 587 Y HA -0.177 4.372 4.550 -0.002 0.000 0.287 587 Y C 1.246 176.904 175.900 -0.404 0.000 1.156 587 Y CA 1.547 59.456 58.100 -0.319 0.000 1.182 587 Y CB -0.151 37.892 38.460 -0.694 0.000 0.979 587 Y HN 0.028 nan 8.280 nan 0.000 0.521 588 F N -0.574 119.376 119.950 -0.001 0.000 2.749 588 F HA 0.034 4.560 4.527 -0.002 0.000 0.300 588 F C 2.142 177.942 175.800 0.001 0.000 1.103 588 F CA 0.055 58.031 58.000 -0.039 0.000 1.342 588 F CB -0.042 38.951 39.000 -0.011 0.000 1.098 588 F HN -0.044 nan 8.300 nan 0.000 0.586 589 E N 1.296 121.593 120.200 0.163 0.000 2.086 589 E HA -0.245 4.104 4.350 -0.002 0.000 0.205 589 E C -0.542 176.167 176.600 0.182 0.000 1.027 589 E CA 1.961 58.479 56.400 0.196 0.000 0.830 589 E CB -1.563 28.224 29.700 0.144 0.000 0.751 589 E HN 0.252 nan 8.360 nan 0.000 0.456 590 P HA -0.149 nan 4.420 nan 0.000 0.217 590 P C 1.637 179.012 177.300 0.124 0.000 1.148 590 P CA 0.913 64.060 63.100 0.078 0.000 0.828 590 P CB -0.111 31.585 31.700 -0.006 0.000 0.783 591 L N -1.929 119.381 121.223 0.144 0.000 2.095 591 L HA 0.001 4.340 4.340 -0.002 0.000 0.204 591 L C 2.207 179.248 176.870 0.285 0.000 1.080 591 L CA 1.483 56.446 54.840 0.205 0.000 0.759 591 L CB -1.392 40.793 42.059 0.210 0.000 0.914 591 L HN -0.181 nan 8.230 nan 0.000 0.439 592 F N 0.417 120.416 119.950 0.082 0.000 2.065 592 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 592 F C 2.775 178.541 175.800 -0.056 0.000 1.112 592 F CA 2.172 60.168 58.000 -0.006 0.000 1.212 592 F CB -1.142 37.855 39.000 -0.005 0.000 0.975 592 F HN 0.331 nan 8.300 nan 0.000 0.476 593 T N -1.119 113.399 114.554 -0.060 0.000 2.720 593 T HA -0.323 4.026 4.350 -0.002 0.000 0.268 593 T C 1.889 176.523 174.700 -0.111 0.000 1.037 593 T CA 1.888 63.874 62.100 -0.189 0.000 1.144 593 T CB -1.080 67.753 68.868 -0.059 0.000 0.864 593 T HN 0.554 nan 8.240 nan 0.000 0.444 594 W N 1.215 122.437 121.300 -0.129 0.000 2.379 594 W HA 0.094 4.752 4.660 -0.002 0.000 0.307 594 W C 2.003 178.431 176.519 -0.152 0.000 1.200 594 W CA 1.062 58.346 57.345 -0.101 0.000 1.297 594 W CB -0.520 28.913 29.460 -0.046 0.000 1.140 594 W HN 0.253 nan 8.180 nan 0.000 0.507 595 L N 0.948 122.153 121.223 -0.031 0.000 2.043 595 L HA -0.308 4.031 4.340 -0.002 0.000 0.212 595 L C 2.601 179.272 176.870 -0.331 0.000 1.075 595 L CA 1.811 56.508 54.840 -0.238 0.000 0.752 595 L CB -0.885 41.195 42.059 0.035 0.000 0.891 595 L HN -0.028 nan 8.230 nan 0.000 0.432 596 K N -0.344 119.753 120.400 -0.505 0.000 2.063 596 K HA -0.249 4.070 4.320 -0.002 0.000 0.208 596 K C 1.737 178.163 176.600 -0.289 0.000 1.048 596 K CA 1.994 57.973 56.287 -0.513 0.000 0.928 596 K CB -0.199 31.895 32.500 -0.678 0.000 0.713 596 K HN 0.315 nan 8.250 nan 0.000 0.442 597 D N 0.200 120.392 120.400 -0.348 0.000 2.213 597 D HA -0.146 4.493 4.640 -0.002 0.000 0.205 597 D C 1.994 178.079 176.300 -0.357 0.000 0.961 597 D CA 0.688 54.510 54.000 -0.297 0.000 0.853 597 D CB 0.147 40.792 40.800 -0.258 0.000 0.967 597 D HN -0.047 nan 8.370 nan 0.000 0.496 598 Q N 0.758 120.193 119.800 -0.609 0.000 2.170 598 Q HA -0.046 4.293 4.340 -0.002 0.000 0.203 598 Q C 1.001 176.849 176.000 -0.254 0.000 0.976 598 Q CA 1.599 57.042 55.803 -0.599 0.000 0.858 598 Q CB -0.473 27.571 28.738 -1.156 0.000 0.907 598 Q HN 0.429 nan 8.270 nan 0.000 0.433 599 N N -0.369 118.229 118.700 -0.170 0.000 2.383 599 N HA -0.021 4.718 4.740 -0.002 0.000 0.192 599 N C 0.820 176.308 175.510 -0.036 0.000 1.141 599 N CA 0.162 53.194 53.050 -0.031 0.000 0.851 599 N CB 0.099 38.640 38.487 0.090 0.000 0.976 599 N HN 0.333 nan 8.380 nan 0.000 0.465 600 K N 0.299 120.656 120.400 -0.071 0.000 2.280 600 K HA -0.093 4.226 4.320 -0.002 0.000 0.202 600 K C 0.392 176.972 176.600 -0.033 0.000 1.047 600 K CA 1.144 57.399 56.287 -0.054 0.000 0.942 600 K CB -0.100 32.359 32.500 -0.069 0.000 0.739 600 K HN 0.203 nan 8.250 nan 0.000 0.457 601 N N 1.145 119.828 118.700 -0.028 0.000 2.453 601 N HA 0.065 4.804 4.740 -0.002 0.000 0.270 601 N C -1.235 174.277 175.510 0.004 0.000 1.195 601 N CA -0.342 52.700 53.050 -0.013 0.000 0.902 601 N CB 0.832 39.309 38.487 -0.017 0.000 1.186 601 N HN 0.255 nan 8.380 nan 0.000 0.510 602 S N -0.779 114.931 115.700 0.016 0.000 2.587 602 S HA 0.315 4.784 4.470 -0.002 0.000 0.269 602 S C -0.994 173.655 174.600 0.082 0.000 1.154 602 S CA -0.919 57.311 58.200 0.050 0.000 0.824 602 S CB 1.249 64.469 63.200 0.035 0.000 1.118 602 S HN 0.138 nan 8.310 nan 0.000 0.462 603 F N 1.559 121.489 119.950 -0.033 0.000 2.443 603 F HA 0.562 5.088 4.527 -0.002 0.000 0.353 603 F C -0.440 175.342 175.800 -0.030 0.000 1.101 603 F CA -0.048 57.932 58.000 -0.035 0.000 1.226 603 F CB 0.684 39.665 39.000 -0.031 0.000 1.140 603 F HN 0.427 nan 8.300 nan 0.000 0.557 604 V N 6.103 125.596 119.914 -0.701 0.000 2.350 604 V HA 0.788 4.907 4.120 -0.002 0.000 0.285 604 V C 0.214 175.845 176.094 -0.772 0.000 1.014 604 V CA 0.232 62.198 62.300 -0.555 0.000 0.831 604 V CB 0.415 31.903 31.823 -0.558 0.000 1.000 604 V HN 1.195 nan 8.190 nan 0.000 0.433 605 G N 4.583 113.170 108.800 -0.355 0.000 2.373 605 G HA2 0.121 4.080 3.960 -0.002 0.000 0.634 605 G HA3 0.121 4.080 3.960 -0.002 0.000 0.634 605 G C -1.467 173.563 174.900 0.216 0.000 1.267 605 G CA -0.190 44.707 45.100 -0.338 0.000 1.008 605 G HN 1.628 nan 8.290 nan 0.000 0.497 606 W N -1.282 120.101 121.300 0.138 0.000 3.146 606 W HA 0.780 5.439 4.660 -0.002 0.000 0.319 606 W C -0.196 176.423 176.519 0.167 0.000 1.258 606 W CA -0.751 56.705 57.345 0.186 0.000 1.189 606 W CB 1.157 30.648 29.460 0.051 0.000 1.412 606 W HN 1.327 nan 8.180 nan 0.000 0.567 607 S N 0.335 116.243 115.700 0.347 0.000 2.554 607 S HA 0.372 4.841 4.470 -0.002 0.000 0.278 607 S C 0.932 175.742 174.600 0.350 0.000 1.242 607 S CA 0.239 58.584 58.200 0.241 0.000 1.051 607 S CB 1.163 64.440 63.200 0.129 0.000 0.986 607 S HN 0.883 nan 8.310 nan 0.000 0.502 608 T N 0.704 115.434 114.554 0.293 0.000 3.129 608 T HA 0.160 4.509 4.350 -0.002 0.000 0.251 608 T C 0.459 175.288 174.700 0.216 0.000 1.117 608 T CA 0.302 62.582 62.100 0.300 0.000 1.034 608 T CB -0.133 68.896 68.868 0.268 0.000 0.968 608 T HN 0.552 nan 8.240 nan 0.000 0.526 609 D N -0.115 120.399 120.400 0.190 0.000 2.338 609 D HA 0.133 4.772 4.640 -0.002 0.000 0.208 609 D C 0.182 176.548 176.300 0.110 0.000 0.997 609 D CA -0.127 53.948 54.000 0.126 0.000 0.880 609 D CB -0.078 40.782 40.800 0.098 0.000 0.980 609 D HN 0.594 nan 8.370 nan 0.000 0.509 610 W N 2.128 123.415 121.300 -0.023 0.000 2.210 610 W HA 0.235 4.894 4.660 -0.002 0.000 0.330 610 W C -0.385 176.048 176.519 -0.144 0.000 1.334 610 W CA 0.440 57.741 57.345 -0.074 0.000 1.227 610 W CB 0.600 30.033 29.460 -0.046 0.000 1.178 610 W HN -0.355 nan 8.180 nan 0.000 0.560 611 S N 6.619 121.634 115.700 -1.142 0.000 2.547 611 S HA 0.273 4.742 4.470 -0.002 0.000 0.281 611 S C -1.980 171.612 174.600 -1.679 0.000 1.118 611 S CA -0.975 56.429 58.200 -1.327 0.000 0.947 611 S CB 2.273 64.635 63.200 -1.397 0.000 1.053 611 S HN 0.386 nan 8.310 nan 0.000 0.482 612 P HA -0.036 nan 4.420 nan 0.000 0.230 612 P C 0.502 177.570 177.300 -0.386 0.000 1.158 612 P CA 0.813 63.483 63.100 -0.716 0.000 0.769 612 P CB -0.128 31.442 31.700 -0.216 0.000 0.807 613 Y N -2.520 117.571 120.300 -0.349 0.000 2.507 613 Y HA 0.582 5.131 4.550 -0.002 0.000 0.263 613 Y C 1.161 176.945 175.900 -0.193 0.000 1.093 613 Y CA -0.694 57.275 58.100 -0.218 0.000 1.285 613 Y CB -1.055 37.289 38.460 -0.194 0.000 1.115 613 Y HN -0.245 nan 8.280 nan 0.000 0.533 614 A N 1.625 124.192 122.820 -0.421 0.000 2.906 614 A HA 0.366 4.685 4.320 -0.002 0.000 0.289 614 A C -0.964 176.508 177.584 -0.188 0.000 1.675 614 A CA 0.089 51.986 52.037 -0.234 0.000 1.372 614 A CB -1.219 17.584 19.000 -0.330 0.000 1.091 614 A HN 0.475 nan 8.150 nan 0.000 0.579 615 D N 0.000 120.346 120.400 -0.090 0.000 6.856 615 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 615 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 615 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 615 D HN 0.000 nan 8.370 nan 0.000 0.683