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 2gz3_1_D DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.625 174.900 -0.458 0.000 0.946 2 G CA 0.000 44.772 45.100 -0.546 0.000 0.502 3 Y N 0.987 121.250 120.300 -0.061 0.000 2.457 3 Y HA 0.657 5.207 4.550 0.000 0.000 0.333 3 Y C 0.526 176.390 175.900 -0.060 0.000 1.119 3 Y CA -0.785 57.286 58.100 -0.048 0.000 1.143 3 Y CB 1.697 40.128 38.460 -0.049 0.000 1.230 3 Y HN 0.282 nan 8.280 nan 0.000 0.469 4 T N 2.653 117.288 114.554 0.135 0.000 2.780 4 T HA 0.488 4.838 4.350 0.000 0.000 0.294 4 T C -0.553 174.172 174.700 0.042 0.000 0.949 4 T CA -0.495 61.629 62.100 0.040 0.000 1.074 4 T CB 0.291 69.171 68.868 0.020 0.000 0.910 4 T HN 0.333 nan 8.240 nan 0.000 0.501 5 V N 2.727 122.629 119.914 -0.020 0.000 2.444 5 V HA 0.707 4.827 4.120 0.000 0.000 0.294 5 V C 0.070 176.138 176.094 -0.042 0.000 1.022 5 V CA -1.042 61.246 62.300 -0.020 0.000 0.850 5 V CB 1.504 33.310 31.823 -0.029 0.000 0.992 5 V HN 1.073 nan 8.190 nan 0.000 0.426 6 A N 4.712 127.539 122.820 0.011 0.000 2.305 6 A HA 0.828 5.148 4.320 0.000 0.000 0.322 6 A C -0.643 176.958 177.584 0.028 0.000 1.187 6 A CA -0.512 51.531 52.037 0.009 0.000 0.825 6 A CB 1.368 20.389 19.000 0.036 0.000 1.164 6 A HN 0.674 nan 8.150 nan 0.000 0.498 7 V N 3.769 123.710 119.914 0.046 0.000 2.328 7 V HA 0.284 4.404 4.120 0.000 0.000 0.278 7 V C -0.230 175.819 176.094 -0.074 0.000 1.021 7 V CA -0.446 61.868 62.300 0.023 0.000 0.838 7 V CB 1.228 33.106 31.823 0.091 0.000 0.999 7 V HN 0.615 nan 8.190 nan 0.000 0.447 8 V N 3.883 123.668 119.914 -0.215 0.000 2.385 8 V HA 0.714 4.834 4.120 0.000 0.000 0.269 8 V C 1.064 177.043 176.094 -0.190 0.000 1.043 8 V CA 0.438 62.539 62.300 -0.333 0.000 0.906 8 V CB 0.575 31.875 31.823 -0.872 0.000 0.995 8 V HN 1.190 nan 8.190 nan 0.000 0.467 9 G N 4.005 112.729 108.800 -0.127 0.000 2.270 9 G HA2 -0.057 3.904 3.960 0.000 0.000 0.224 9 G HA3 -0.057 3.904 3.960 0.000 0.000 0.224 9 G C 0.713 175.558 174.900 -0.092 0.000 1.079 9 G CA 0.206 45.261 45.100 -0.075 0.000 0.807 9 G HN 1.290 nan 8.290 nan 0.000 0.492 10 A N -0.340 122.400 122.820 -0.134 0.000 2.067 10 A HA 0.244 4.564 4.320 0.000 0.000 0.219 10 A C 2.405 179.851 177.584 -0.230 0.000 1.158 10 A CA 2.544 54.434 52.037 -0.244 0.000 0.661 10 A CB -0.389 18.383 19.000 -0.380 0.000 0.801 10 A HN 1.563 nan 8.150 nan 0.000 0.452 11 T N -3.407 111.064 114.554 -0.140 0.000 3.086 11 T HA 0.407 4.757 4.350 0.000 0.000 0.250 11 T C 0.973 175.633 174.700 -0.067 0.000 1.074 11 T CA 0.349 62.388 62.100 -0.102 0.000 0.988 11 T CB 0.118 68.944 68.868 -0.069 0.000 0.988 11 T HN 0.360 nan 8.240 nan 0.000 0.530 12 G N 0.317 109.082 108.800 -0.059 0.000 2.525 12 G HA2 0.569 4.530 3.960 0.000 0.000 0.287 12 G HA3 0.569 4.530 3.960 0.000 0.000 0.287 12 G C 1.162 176.046 174.900 -0.026 0.000 1.350 12 G CA -0.337 44.744 45.100 -0.032 0.000 1.039 12 G HN 0.253 nan 8.290 nan 0.000 0.513 13 A N -1.309 121.505 122.820 -0.010 0.000 1.873 13 A HA 0.037 4.357 4.320 0.000 0.000 0.215 13 A C 2.498 180.081 177.584 -0.001 0.000 1.186 13 A CA 2.033 54.068 52.037 -0.004 0.000 0.616 13 A CB -0.728 18.276 19.000 0.006 0.000 0.823 13 A HN 0.490 nan 8.150 nan 0.000 0.442 14 V N -0.047 119.870 119.914 0.005 0.000 2.307 14 V HA -0.126 3.994 4.120 0.000 0.000 0.245 14 V C 2.855 178.952 176.094 0.006 0.000 1.045 14 V CA 1.828 64.136 62.300 0.015 0.000 1.024 14 V CB -1.573 30.266 31.823 0.027 0.000 0.651 14 V HN 0.594 nan 8.190 nan 0.000 0.449 15 G N -0.066 108.724 108.800 -0.016 0.000 2.469 15 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 15 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 15 G C 1.783 176.641 174.900 -0.070 0.000 1.150 15 G CA 1.211 46.281 45.100 -0.050 0.000 0.763 15 G HN 0.614 nan 8.290 nan 0.000 0.561 16 A N -0.157 122.625 122.820 -0.063 0.000 1.908 16 A HA -0.120 4.201 4.320 0.000 0.000 0.218 16 A C 2.406 179.980 177.584 -0.017 0.000 1.181 16 A CA 2.110 54.114 52.037 -0.056 0.000 0.627 16 A CB -0.307 18.668 19.000 -0.041 0.000 0.818 16 A HN 0.339 nan 8.150 nan 0.000 0.445 17 Q N -1.703 118.099 119.800 0.005 0.000 2.187 17 Q HA -0.006 4.334 4.340 0.000 0.000 0.199 17 Q C 1.951 177.991 176.000 0.066 0.000 0.957 17 Q CA 1.340 57.162 55.803 0.032 0.000 0.857 17 Q CB -0.456 28.305 28.738 0.039 0.000 0.929 17 Q HN 0.697 nan 8.270 nan 0.000 0.453 18 M N 0.380 120.017 119.600 0.061 0.000 2.086 18 M HA -0.107 4.373 4.480 0.000 0.000 0.261 18 M C 1.876 178.258 176.300 0.137 0.000 1.067 18 M CA 1.327 56.684 55.300 0.096 0.000 1.116 18 M CB -0.328 32.312 32.600 0.066 0.000 1.348 18 M HN 0.121 nan 8.290 nan 0.000 0.407 19 I N -0.301 120.334 120.570 0.109 0.000 2.151 19 I HA -0.382 3.788 4.170 0.000 0.000 0.243 19 I C 2.168 178.375 176.117 0.150 0.000 1.080 19 I CA 1.216 62.634 61.300 0.197 0.000 1.339 19 I CB -0.693 37.353 38.000 0.076 0.000 1.039 19 I HN 0.222 nan 8.210 nan 0.000 0.409 20 K N 0.112 120.553 120.400 0.068 0.000 2.057 20 K HA -0.072 4.248 4.320 0.000 0.000 0.206 20 K C 1.996 178.628 176.600 0.053 0.000 1.050 20 K CA 1.339 57.640 56.287 0.023 0.000 0.935 20 K CB -0.352 32.151 32.500 0.005 0.000 0.715 20 K HN 0.247 nan 8.250 nan 0.000 0.439 21 M N 0.265 119.935 119.600 0.118 0.000 2.229 21 M HA -0.036 4.444 4.480 0.000 0.000 0.264 21 M C 2.203 178.635 176.300 0.219 0.000 1.063 21 M CA 1.166 56.578 55.300 0.186 0.000 1.114 21 M CB -0.744 32.038 32.600 0.303 0.000 1.387 21 M HN 0.034 nan 8.290 nan 0.000 0.420 22 L N -0.449 120.919 121.223 0.242 0.000 2.109 22 L HA -0.154 4.187 4.340 0.000 0.000 0.207 22 L C 2.228 179.285 176.870 0.310 0.000 1.086 22 L CA 0.941 55.975 54.840 0.325 0.000 0.760 22 L CB -0.494 41.833 42.059 0.446 0.000 0.910 22 L HN 0.317 nan 8.230 nan 0.000 0.437 23 E N 0.222 120.470 120.200 0.080 0.000 2.209 23 E HA -0.234 4.117 4.350 0.000 0.000 0.196 23 E C 1.142 177.705 176.600 -0.062 0.000 0.993 23 E CA 1.153 57.413 56.400 -0.234 0.000 0.819 23 E CB 0.079 29.538 29.700 -0.400 0.000 0.745 23 E HN 0.537 nan 8.360 nan 0.000 0.477 24 E N -0.035 120.175 120.200 0.017 0.000 2.548 24 E HA 0.112 4.462 4.350 0.000 0.000 0.206 24 E C -0.180 176.472 176.600 0.087 0.000 1.005 24 E CA -0.271 56.142 56.400 0.022 0.000 0.951 24 E CB 1.057 30.746 29.700 -0.018 0.000 1.035 24 E HN -0.111 nan 8.360 nan 0.000 0.470 25 S N 0.496 116.284 115.700 0.145 0.000 2.603 25 S HA 0.042 4.512 4.470 0.000 0.000 0.268 25 S C 1.409 176.097 174.600 0.147 0.000 1.317 25 S CA -0.016 58.298 58.200 0.191 0.000 1.012 25 S CB 0.817 64.143 63.200 0.210 0.000 0.926 25 S HN 0.333 nan 8.310 nan 0.000 0.539 26 T N 2.150 116.798 114.554 0.157 0.000 3.129 26 T HA 0.185 4.535 4.350 0.000 0.000 0.251 26 T C 0.460 175.221 174.700 0.101 0.000 1.117 26 T CA -0.165 62.011 62.100 0.127 0.000 1.034 26 T CB -0.273 68.680 68.868 0.142 0.000 0.968 26 T HN 0.315 nan 8.240 nan 0.000 0.526 27 L N 4.123 125.403 121.223 0.094 0.000 2.410 27 L HA 0.351 4.692 4.340 0.000 0.000 0.273 27 L C -2.115 174.735 176.870 -0.034 0.000 1.152 27 L CA -2.113 52.742 54.840 0.025 0.000 0.855 27 L CB 0.443 42.560 42.059 0.096 0.000 1.129 27 L HN 0.012 nan 8.230 nan 0.000 0.463 28 P HA 0.146 nan 4.420 nan 0.000 0.273 28 P C -0.817 176.392 177.300 -0.151 0.000 1.319 28 P CA 0.232 63.205 63.100 -0.210 0.000 0.885 28 P CB -0.079 31.389 31.700 -0.386 0.000 1.015 29 I N 3.250 123.795 120.570 -0.041 0.000 2.312 29 I HA 0.176 4.347 4.170 0.000 0.000 0.290 29 I C 0.927 177.013 176.117 -0.052 0.000 1.008 29 I CA -0.356 60.930 61.300 -0.024 0.000 1.226 29 I CB 1.365 39.358 38.000 -0.012 0.000 1.371 29 I HN 0.114 nan 8.210 nan 0.000 0.468 30 D N 4.170 124.530 120.400 -0.068 0.000 2.216 30 D HA 0.060 4.700 4.640 0.000 0.000 0.208 30 D C 0.590 176.844 176.300 -0.077 0.000 0.960 30 D CA 1.218 55.179 54.000 -0.065 0.000 0.861 30 D CB 0.520 41.281 40.800 -0.064 0.000 0.985 30 D HN 0.389 nan 8.370 nan 0.000 0.493 31 K N 0.223 120.563 120.400 -0.100 0.000 2.501 31 K HA 0.420 4.741 4.320 0.000 0.000 0.252 31 K C -1.815 174.654 176.600 -0.218 0.000 0.934 31 K CA -0.690 55.512 56.287 -0.142 0.000 0.797 31 K CB 2.234 34.674 32.500 -0.100 0.000 1.270 31 K HN -0.158 nan 8.250 nan 0.000 0.431 32 I N 3.233 123.598 120.570 -0.341 0.000 2.433 32 I HA 0.430 4.600 4.170 0.000 0.000 0.292 32 I C -1.198 174.644 176.117 -0.457 0.000 1.001 32 I CA -0.381 60.630 61.300 -0.482 0.000 1.119 32 I CB 1.312 38.749 38.000 -0.938 0.000 1.289 32 I HN 0.553 nan 8.210 nan 0.000 0.438 33 R N 6.246 126.543 120.500 -0.338 0.000 2.561 33 R HA 0.490 4.830 4.340 0.000 0.000 0.297 33 R C -1.754 174.483 176.300 -0.104 0.000 0.969 33 R CA -0.799 55.139 56.100 -0.269 0.000 0.879 33 R CB 1.719 31.912 30.300 -0.178 0.000 1.178 33 R HN 0.373 nan 8.270 nan 0.000 0.445 34 Y N 2.974 123.201 120.300 -0.122 0.000 2.331 34 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 34 Y C -0.145 175.672 175.900 -0.138 0.000 0.976 34 Y CA -1.079 56.957 58.100 -0.107 0.000 1.137 34 Y CB 1.172 39.593 38.460 -0.064 0.000 1.172 34 Y HN 0.333 nan 8.280 nan 0.000 0.478 35 L N 3.132 124.354 121.223 -0.001 0.000 2.362 35 L HA 0.921 5.261 4.340 0.000 0.000 0.275 35 L C -0.025 176.775 176.870 -0.117 0.000 0.998 35 L CA -0.464 54.303 54.840 -0.122 0.000 0.820 35 L CB 1.794 43.707 42.059 -0.243 0.000 1.270 35 L HN 0.768 nan 8.230 nan 0.000 0.415 36 A N 1.546 124.301 122.820 -0.109 0.000 3.005 36 A HA 0.870 5.190 4.320 0.000 0.000 0.282 36 A C -0.431 177.104 177.584 -0.082 0.000 1.218 36 A CA 0.013 51.999 52.037 -0.084 0.000 0.703 36 A CB 1.134 20.098 19.000 -0.060 0.000 1.387 36 A HN 0.595 nan 8.150 nan 0.000 0.592 37 S N -1.095 114.577 115.700 -0.047 0.000 2.694 37 S HA 0.570 5.040 4.470 0.000 0.000 0.278 37 S C 1.342 175.920 174.600 -0.038 0.000 1.152 37 S CA 0.302 58.482 58.200 -0.034 0.000 1.010 37 S CB 0.846 64.046 63.200 -0.001 0.000 1.104 37 S HN 2.015 nan 8.310 nan 0.000 0.547 38 A N 0.951 123.755 122.820 -0.026 0.000 1.986 38 A HA -0.171 4.149 4.320 0.000 0.000 0.220 38 A C 2.289 179.861 177.584 -0.021 0.000 1.171 38 A CA 1.912 53.934 52.037 -0.025 0.000 0.640 38 A CB -1.120 17.872 19.000 -0.015 0.000 0.811 38 A HN 0.952 nan 8.150 nan 0.000 0.451 39 R N -0.663 119.827 120.500 -0.016 0.000 2.148 39 R HA -0.015 4.325 4.340 0.000 0.000 0.227 39 R C 1.367 177.657 176.300 -0.016 0.000 1.103 39 R CA 1.945 58.037 56.100 -0.013 0.000 0.983 39 R CB -0.400 29.895 30.300 -0.009 0.000 0.874 39 R HN 0.338 nan 8.270 nan 0.000 0.451 40 S N 0.378 116.065 115.700 -0.021 0.000 2.502 40 S HA 0.318 4.788 4.470 0.000 0.000 0.215 40 S C 0.632 175.220 174.600 -0.020 0.000 1.009 40 S CA -0.049 58.139 58.200 -0.020 0.000 0.908 40 S CB 0.761 63.946 63.200 -0.026 0.000 0.801 40 S HN 0.518 nan 8.310 nan 0.000 0.505 41 A N 1.246 124.049 122.820 -0.028 0.000 2.587 41 A HA 0.437 4.758 4.320 0.000 0.000 0.235 41 A C 1.599 179.170 177.584 -0.023 0.000 1.044 41 A CA 0.816 52.833 52.037 -0.033 0.000 0.754 41 A CB -0.789 18.186 19.000 -0.043 0.000 0.968 41 A HN 1.047 nan 8.150 nan 0.000 0.509 42 G N 1.807 110.594 108.800 -0.021 0.000 2.299 42 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 42 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 42 G C 0.530 175.427 174.900 -0.005 0.000 1.027 42 G CA 0.688 45.779 45.100 -0.015 0.000 0.619 42 G HN 0.884 nan 8.290 nan 0.000 0.513 43 K N 0.812 121.212 120.400 -0.000 0.000 2.180 43 K HA 0.543 4.863 4.320 0.000 0.000 0.251 43 K C 0.190 176.806 176.600 0.027 0.000 1.014 43 K CA 0.467 56.760 56.287 0.009 0.000 0.913 43 K CB 1.088 33.591 32.500 0.004 0.000 1.008 43 K HN 0.193 nan 8.250 nan 0.000 0.490 44 S N 1.043 116.764 115.700 0.034 0.000 2.537 44 S HA 0.677 5.147 4.470 0.000 0.000 0.301 44 S C -1.607 173.043 174.600 0.083 0.000 1.092 44 S CA -0.793 57.442 58.200 0.057 0.000 1.048 44 S CB 0.625 63.849 63.200 0.039 0.000 1.053 44 S HN 0.344 nan 8.310 nan 0.000 0.501 45 L N 2.611 123.925 121.223 0.152 0.000 2.513 45 L HA 0.634 4.975 4.340 0.000 0.000 0.261 45 L C -0.236 176.823 176.870 0.315 0.000 0.945 45 L CA -0.209 54.750 54.840 0.198 0.000 0.848 45 L CB 1.498 43.661 42.059 0.174 0.000 1.334 45 L HN 0.750 nan 8.230 nan 0.000 0.407 46 K N 2.918 123.459 120.400 0.236 0.000 2.218 46 K HA 0.621 4.942 4.320 0.000 0.000 0.276 46 K C -1.203 175.610 176.600 0.356 0.000 1.022 46 K CA 0.002 56.420 56.287 0.217 0.000 0.946 46 K CB 0.738 33.299 32.500 0.102 0.000 1.000 46 K HN 0.479 nan 8.250 nan 0.000 0.468 47 F N 2.549 122.570 119.950 0.119 0.000 2.499 47 F HA 0.372 4.899 4.527 0.000 0.000 0.333 47 F C 0.785 176.611 175.800 0.043 0.000 1.138 47 F CA -0.376 57.684 58.000 0.100 0.000 0.945 47 F CB 1.329 40.344 39.000 0.025 0.000 1.181 47 F HN 0.958 nan 8.300 nan 0.000 0.435 48 K N 1.886 122.048 120.400 -0.396 0.000 1.804 48 K HA -0.322 3.998 4.320 0.000 0.000 0.138 48 K C 0.729 177.294 176.600 -0.058 0.000 0.925 48 K CA 2.421 58.580 56.287 -0.214 0.000 0.308 48 K CB -0.926 31.470 32.500 -0.173 0.000 0.710 48 K HN 0.697 nan 8.250 nan 0.000 0.806 49 D N 0.544 120.938 120.400 -0.011 0.000 2.324 49 D HA 0.019 4.659 4.640 0.000 0.000 0.212 49 D C 0.006 176.329 176.300 0.038 0.000 0.984 49 D CA 0.367 54.374 54.000 0.011 0.000 0.885 49 D CB 0.144 40.947 40.800 0.004 0.000 0.996 49 D HN 0.303 nan 8.370 nan 0.000 0.505 50 Q N 1.192 121.029 119.800 0.062 0.000 2.431 50 Q HA -0.066 4.274 4.340 0.000 0.000 0.349 50 Q C -0.570 175.467 176.000 0.062 0.000 1.119 50 Q CA 0.750 56.591 55.803 0.064 0.000 1.065 50 Q CB 0.394 29.189 28.738 0.095 0.000 1.149 50 Q HN -0.034 nan 8.270 nan 0.000 0.403 51 D N 2.361 122.780 120.400 0.032 0.000 2.329 51 D HA 0.278 4.918 4.640 0.000 0.000 0.232 51 D C -1.036 175.267 176.300 0.005 0.000 1.088 51 D CA -0.354 53.666 54.000 0.033 0.000 0.835 51 D CB 0.659 41.473 40.800 0.022 0.000 1.078 51 D HN 0.243 nan 8.370 nan 0.000 0.495 52 I N 3.146 123.726 120.570 0.016 0.000 2.362 52 I HA 0.227 4.397 4.170 0.000 0.000 0.289 52 I C 0.524 176.651 176.117 0.016 0.000 0.994 52 I CA -0.560 60.700 61.300 -0.067 0.000 1.158 52 I CB 1.061 38.863 38.000 -0.330 0.000 1.315 52 I HN 0.202 nan 8.210 nan 0.000 0.451 53 T N 6.957 121.500 114.554 -0.019 0.000 2.897 53 T HA 0.490 4.840 4.350 0.000 0.000 0.294 53 T C 0.603 175.313 174.700 0.017 0.000 1.004 53 T CA -0.224 61.879 62.100 0.005 0.000 1.106 53 T CB 0.963 69.819 68.868 -0.019 0.000 0.949 53 T HN 0.266 nan 8.240 nan 0.000 0.520 54 I N 2.713 123.309 120.570 0.043 0.000 2.474 54 I HA 0.218 4.388 4.170 0.000 0.000 0.287 54 I C 0.729 176.833 176.117 -0.021 0.000 1.048 54 I CA -0.238 61.088 61.300 0.043 0.000 1.383 54 I CB 0.692 38.715 38.000 0.038 0.000 1.412 54 I HN 0.591 nan 8.210 nan 0.000 0.531 55 E N 4.534 124.703 120.200 -0.051 0.000 2.202 55 E HA 0.256 4.607 4.350 0.000 0.000 0.272 55 E C -0.702 175.822 176.600 -0.127 0.000 0.951 55 E CA -0.806 55.532 56.400 -0.102 0.000 0.813 55 E CB 1.679 31.291 29.700 -0.145 0.000 1.151 55 E HN 0.488 nan 8.360 nan 0.000 0.398 56 E N 1.456 121.576 120.200 -0.133 0.000 2.373 56 E HA 0.061 4.411 4.350 0.000 0.000 0.267 56 E C -0.804 175.650 176.600 -0.243 0.000 1.032 56 E CA -0.148 56.162 56.400 -0.150 0.000 0.889 56 E CB 0.729 30.361 29.700 -0.113 0.000 0.984 56 E HN 0.322 nan 8.360 nan 0.000 0.425 57 T N 3.922 118.298 114.554 -0.297 0.000 2.794 57 T HA 0.281 4.631 4.350 0.000 0.000 0.296 57 T C -0.101 174.175 174.700 -0.707 0.000 0.949 57 T CA -0.303 61.494 62.100 -0.504 0.000 1.101 57 T CB 0.908 69.492 68.868 -0.472 0.000 0.905 57 T HN 0.615 nan 8.240 nan 0.000 0.516 58 T N 0.008 114.167 114.554 -0.658 0.000 2.778 58 T HA 0.431 4.781 4.350 0.000 0.000 0.293 58 T C 0.687 175.308 174.700 -0.132 0.000 1.144 58 T CA -1.021 60.839 62.100 -0.400 0.000 1.010 58 T CB 1.576 70.337 68.868 -0.178 0.000 1.325 58 T HN 0.380 nan 8.240 nan 0.000 0.515 59 E N 0.304 120.550 120.200 0.076 0.000 2.274 59 E HA -0.009 4.342 4.350 0.000 0.000 0.194 59 E C 1.505 178.189 176.600 0.140 0.000 0.996 59 E CA 1.314 57.741 56.400 0.046 0.000 0.840 59 E CB -0.076 29.335 29.700 -0.482 0.000 0.772 59 E HN 0.826 nan 8.360 nan 0.000 0.491 60 T N -2.858 111.721 114.554 0.042 0.000 3.092 60 T HA 0.392 4.742 4.350 0.000 0.000 0.258 60 T C 1.581 176.256 174.700 -0.041 0.000 1.031 60 T CA 0.189 62.310 62.100 0.036 0.000 0.925 60 T CB 0.671 69.539 68.868 0.001 0.000 1.036 60 T HN 0.080 nan 8.240 nan 0.000 0.544 61 A N 0.629 123.339 122.820 -0.183 0.000 2.167 61 A HA 0.361 4.681 4.320 0.000 0.000 0.214 61 A C 1.168 178.449 177.584 -0.505 0.000 1.151 61 A CA 0.254 52.028 52.037 -0.438 0.000 0.735 61 A CB -0.835 17.740 19.000 -0.708 0.000 0.802 61 A HN 0.566 nan 8.150 nan 0.000 0.467 62 F N 0.152 120.112 119.950 0.017 0.000 2.693 62 F HA 0.256 4.784 4.527 0.000 0.000 0.303 62 F C 0.505 176.328 175.800 0.038 0.000 1.097 62 F CA -0.360 57.665 58.000 0.042 0.000 1.330 62 F CB 0.013 39.074 39.000 0.102 0.000 1.067 62 F HN 0.042 nan 8.300 nan 0.000 0.565 63 E N 0.269 120.542 120.200 0.121 0.000 2.351 63 E HA 0.382 4.732 4.350 0.000 0.000 0.266 63 E C 1.132 177.765 176.600 0.054 0.000 1.031 63 E CA 0.972 57.423 56.400 0.086 0.000 0.911 63 E CB 0.341 30.071 29.700 0.050 0.000 0.986 63 E HN 0.394 nan 8.360 nan 0.000 0.446 64 G N 2.154 110.994 108.800 0.066 0.000 2.175 64 G HA2 -0.255 3.706 3.960 0.000 0.000 0.244 64 G HA3 -0.255 3.706 3.960 0.000 0.000 0.244 64 G C 0.133 175.069 174.900 0.060 0.000 0.982 64 G CA 0.055 45.184 45.100 0.049 0.000 0.641 64 G HN 0.463 nan 8.290 nan 0.000 0.527 65 V N 1.700 121.668 119.914 0.090 0.000 2.498 65 V HA 0.317 4.438 4.120 0.000 0.000 0.279 65 V C 1.034 177.186 176.094 0.096 0.000 1.048 65 V CA 0.278 62.639 62.300 0.102 0.000 0.967 65 V CB 1.567 33.498 31.823 0.180 0.000 0.988 65 V HN 0.288 nan 8.190 nan 0.000 0.473 66 D N 3.532 123.976 120.400 0.073 0.000 2.262 66 D HA 0.213 4.854 4.640 0.000 0.000 0.212 66 D C 0.291 176.560 176.300 -0.052 0.000 0.964 66 D CA 1.206 55.224 54.000 0.030 0.000 0.875 66 D CB 0.890 41.742 40.800 0.086 0.000 0.996 66 D HN 0.399 nan 8.370 nan 0.000 0.497 67 I N 0.434 120.976 120.570 -0.045 0.000 2.569 67 I HA 0.434 4.604 4.170 0.000 0.000 0.290 67 I C -1.028 175.110 176.117 0.034 0.000 1.088 67 I CA -0.926 60.336 61.300 -0.064 0.000 1.047 67 I CB 2.510 40.418 38.000 -0.154 0.000 1.237 67 I HN -0.224 nan 8.210 nan 0.000 0.421 68 A N 7.221 130.089 122.820 0.080 0.000 2.330 68 A HA 0.822 5.142 4.320 0.000 0.000 0.313 68 A C -0.942 176.756 177.584 0.191 0.000 1.124 68 A CA -0.475 51.671 52.037 0.180 0.000 0.774 68 A CB 0.901 20.121 19.000 0.367 0.000 1.198 68 A HN 0.685 nan 8.150 nan 0.000 0.465 69 L N 2.516 123.816 121.223 0.129 0.000 2.257 69 L HA 0.447 4.787 4.340 0.000 0.000 0.290 69 L C -1.090 175.869 176.870 0.148 0.000 1.044 69 L CA -0.255 54.666 54.840 0.135 0.000 0.810 69 L CB 0.533 42.636 42.059 0.073 0.000 1.193 69 L HN 0.604 nan 8.230 nan 0.000 0.425 70 F N 1.765 121.730 119.950 0.024 0.000 2.405 70 F HA 0.307 4.834 4.527 0.000 0.000 0.355 70 F C 0.847 176.674 175.800 0.044 0.000 1.121 70 F CA -0.006 58.023 58.000 0.049 0.000 1.112 70 F CB 1.736 40.763 39.000 0.045 0.000 1.126 70 F HN 0.363 nan 8.300 nan 0.000 0.481 71 S N 2.591 118.372 115.700 0.135 0.000 2.539 71 S HA 0.569 5.039 4.470 0.000 0.000 0.185 71 S C 0.118 174.762 174.600 0.073 0.000 1.181 71 S CA 0.087 58.350 58.200 0.105 0.000 1.216 71 S CB -0.035 63.203 63.200 0.064 0.000 1.476 71 S HN 0.716 nan 8.310 nan 0.000 0.395 72 A N 0.862 123.749 122.820 0.113 0.000 2.571 72 A HA 0.755 5.075 4.320 0.000 0.000 0.274 72 A C 0.920 178.565 177.584 0.102 0.000 1.196 72 A CA 0.079 52.168 52.037 0.086 0.000 0.957 72 A CB -0.158 18.884 19.000 0.069 0.000 1.150 72 A HN 1.606 nan 8.150 nan 0.000 0.539 73 G N -0.967 107.898 108.800 0.110 0.000 2.697 73 G HA2 0.028 3.989 3.960 0.000 0.000 0.686 73 G HA3 0.028 3.989 3.960 0.000 0.000 0.686 73 G C 0.547 175.493 174.900 0.077 0.000 1.179 73 G CA -0.164 44.985 45.100 0.081 0.000 0.765 73 G HN 0.498 nan 8.290 nan 0.000 0.649 74 S N 0.404 116.131 115.700 0.044 0.000 2.389 74 S HA -0.265 4.205 4.470 0.000 0.000 0.231 74 S C 2.935 177.463 174.600 -0.120 0.000 1.052 74 S CA 3.073 61.275 58.200 0.004 0.000 1.053 74 S CB -0.434 62.793 63.200 0.045 0.000 0.886 74 S HN 2.065 nan 8.310 nan 0.000 0.456 75 S N 1.335 116.991 115.700 -0.074 0.000 2.356 75 S HA -0.166 4.304 4.470 0.000 0.000 0.223 75 S C 1.919 176.471 174.600 -0.079 0.000 1.032 75 S CA 1.841 59.974 58.200 -0.113 0.000 1.005 75 S CB -1.262 61.910 63.200 -0.047 0.000 0.867 75 S HN 0.519 nan 8.310 nan 0.000 0.449 76 T N 2.170 116.763 114.554 0.066 0.000 2.684 76 T HA -0.075 4.275 4.350 0.000 0.000 0.267 76 T C 2.180 177.055 174.700 0.292 0.000 1.036 76 T CA 1.769 64.019 62.100 0.250 0.000 1.148 76 T CB -0.790 68.268 68.868 0.317 0.000 0.863 76 T HN 0.522 nan 8.240 nan 0.000 0.436 77 S N 1.480 117.287 115.700 0.177 0.000 2.345 77 S HA -0.002 4.468 4.470 0.000 0.000 0.220 77 S C 2.662 177.182 174.600 -0.132 0.000 1.031 77 S CA 0.920 59.141 58.200 0.034 0.000 0.996 77 S CB -0.717 62.531 63.200 0.080 0.000 0.882 77 S HN 0.603 nan 8.310 nan 0.000 0.445 78 A N 1.361 123.850 122.820 -0.551 0.000 1.986 78 A HA -0.213 4.107 4.320 0.000 0.000 0.220 78 A C 2.038 179.399 177.584 -0.372 0.000 1.171 78 A CA 1.980 53.452 52.037 -0.942 0.000 0.640 78 A CB -0.421 17.725 19.000 -1.423 0.000 0.811 78 A HN 0.477 nan 8.150 nan 0.000 0.451 79 K N -2.463 117.781 120.400 -0.261 0.000 2.099 79 K HA 0.007 4.327 4.320 0.000 0.000 0.203 79 K C 1.298 177.806 176.600 -0.154 0.000 1.047 79 K CA 1.019 57.134 56.287 -0.287 0.000 0.963 79 K CB -0.036 32.142 32.500 -0.536 0.000 0.759 79 K HN 0.499 nan 8.250 nan 0.000 0.451 80 Y N -0.493 119.940 120.300 0.221 0.000 2.458 80 Y HA 0.314 4.865 4.550 0.000 0.000 0.254 80 Y C 1.746 177.678 175.900 0.054 0.000 1.120 80 Y CA 0.156 58.456 58.100 0.332 0.000 1.282 80 Y CB 0.309 39.078 38.460 0.516 0.000 1.109 80 Y HN 0.125 nan 8.280 nan 0.000 0.526 81 A N 0.954 123.667 122.820 -0.178 0.000 1.872 81 A HA -0.038 4.282 4.320 0.000 0.000 0.214 81 A C -0.230 177.103 177.584 -0.418 0.000 1.187 81 A CA 1.175 52.819 52.037 -0.655 0.000 0.614 81 A CB -1.576 16.834 19.000 -0.982 0.000 0.826 81 A HN 0.203 nan 8.150 nan 0.000 0.442 82 P HA -0.171 nan 4.420 nan 0.000 0.216 82 P C 0.782 177.958 177.300 -0.208 0.000 1.150 82 P CA 1.207 64.195 63.100 -0.187 0.000 0.843 82 P CB -0.192 31.417 31.700 -0.152 0.000 0.787 83 Y N -0.327 119.954 120.300 -0.032 0.000 2.200 83 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 83 Y C 2.617 178.496 175.900 -0.035 0.000 1.137 83 Y CA 1.217 59.336 58.100 0.031 0.000 1.163 83 Y CB -1.422 37.137 38.460 0.165 0.000 0.988 83 Y HN -0.103 nan 8.280 nan 0.000 0.518 84 A N -0.157 122.581 122.820 -0.138 0.000 1.883 84 A HA -0.174 4.146 4.320 0.000 0.000 0.217 84 A C 2.387 179.902 177.584 -0.114 0.000 1.186 84 A CA 2.107 53.944 52.037 -0.332 0.000 0.624 84 A CB -1.272 17.211 19.000 -0.861 0.000 0.822 84 A HN 0.237 nan 8.150 nan 0.000 0.444 85 V N 0.419 120.250 119.914 -0.138 0.000 2.255 85 V HA -0.313 3.807 4.120 0.000 0.000 0.247 85 V C 2.564 178.661 176.094 0.004 0.000 1.051 85 V CA 2.593 64.861 62.300 -0.053 0.000 1.018 85 V CB -0.782 31.030 31.823 -0.018 0.000 0.641 85 V HN 0.691 nan 8.190 nan 0.000 0.445 86 K N 1.069 121.473 120.400 0.007 0.000 2.113 86 K HA -0.186 4.135 4.320 0.000 0.000 0.208 86 K C 1.996 178.636 176.600 0.067 0.000 1.047 86 K CA 1.887 58.193 56.287 0.031 0.000 0.928 86 K CB -0.672 31.844 32.500 0.027 0.000 0.716 86 K HN 0.426 nan 8.250 nan 0.000 0.446 87 A N -0.836 122.043 122.820 0.098 0.000 2.015 87 A HA 0.129 4.449 4.320 0.000 0.000 0.219 87 A C 1.623 179.261 177.584 0.090 0.000 1.163 87 A CA 1.441 53.550 52.037 0.121 0.000 0.646 87 A CB -0.545 18.572 19.000 0.195 0.000 0.806 87 A HN 0.657 nan 8.150 nan 0.000 0.448 88 G N -2.463 106.376 108.800 0.064 0.000 2.151 88 G HA2 -0.050 3.910 3.960 0.000 0.000 0.140 88 G HA3 -0.050 3.910 3.960 0.000 0.000 0.140 88 G C 0.001 174.930 174.900 0.048 0.000 1.020 88 G CA -0.106 45.026 45.100 0.054 0.000 0.688 88 G HN 0.695 nan 8.290 nan 0.000 0.500 89 V N 0.644 120.580 119.914 0.037 0.000 2.834 89 V HA 0.558 4.679 4.120 0.000 0.000 0.301 89 V C 0.965 177.045 176.094 -0.023 0.000 1.066 89 V CA -0.622 61.690 62.300 0.019 0.000 1.052 89 V CB 1.893 33.735 31.823 0.031 0.000 1.021 89 V HN 0.211 nan 8.190 nan 0.000 0.480 90 V N 4.097 123.979 119.914 -0.053 0.000 2.383 90 V HA 0.305 4.425 4.120 0.000 0.000 0.275 90 V C -0.026 175.985 176.094 -0.139 0.000 1.036 90 V CA -0.416 61.814 62.300 -0.117 0.000 0.889 90 V CB 1.436 33.154 31.823 -0.174 0.000 0.985 90 V HN 0.593 nan 8.190 nan 0.000 0.459 91 V N 6.027 125.826 119.914 -0.193 0.000 2.439 91 V HA 0.375 4.495 4.120 0.000 0.000 0.282 91 V C -0.017 175.958 176.094 -0.199 0.000 1.039 91 V CA -0.489 61.696 62.300 -0.191 0.000 0.913 91 V CB 1.805 33.392 31.823 -0.393 0.000 0.983 91 V HN 0.624 nan 8.190 nan 0.000 0.460 92 V N 3.637 123.497 119.914 -0.089 0.000 2.313 92 V HA 0.355 4.475 4.120 0.000 0.000 0.278 92 V C -0.306 175.791 176.094 0.006 0.000 1.017 92 V CA -0.559 61.696 62.300 -0.076 0.000 0.823 92 V CB 1.331 33.118 31.823 -0.060 0.000 1.010 92 V HN 0.867 nan 8.190 nan 0.000 0.443 93 D N 3.511 123.887 120.400 -0.041 0.000 2.210 93 D HA 0.235 4.875 4.640 0.000 0.000 0.249 93 D C 0.817 177.160 176.300 0.073 0.000 1.078 93 D CA -0.128 53.894 54.000 0.036 0.000 0.875 93 D CB 1.427 42.214 40.800 -0.021 0.000 1.175 93 D HN 0.342 nan 8.370 nan 0.000 0.440 94 N N 1.257 120.028 118.700 0.118 0.000 2.392 94 N HA -0.036 4.704 4.740 0.000 0.000 0.177 94 N C 0.372 175.934 175.510 0.088 0.000 1.066 94 N CA 0.299 53.402 53.050 0.087 0.000 0.895 94 N CB 0.293 38.832 38.487 0.088 0.000 0.988 94 N HN 0.646 nan 8.380 nan 0.000 0.457 95 T N -1.749 112.874 114.554 0.114 0.000 2.770 95 T HA 0.142 4.492 4.350 0.000 0.000 0.281 95 T C 1.360 176.114 174.700 0.091 0.000 0.981 95 T CA -0.152 62.009 62.100 0.103 0.000 0.955 95 T CB 0.941 69.880 68.868 0.118 0.000 1.060 95 T HN 0.060 nan 8.240 nan 0.000 0.531 96 S N -1.160 114.580 115.700 0.066 0.000 2.575 96 S HA 0.040 4.510 4.470 0.000 0.000 0.215 96 S C 1.488 176.084 174.600 -0.008 0.000 0.966 96 S CA -0.439 57.780 58.200 0.032 0.000 0.911 96 S CB -0.931 62.275 63.200 0.009 0.000 0.780 96 S HN 0.711 nan 8.310 nan 0.000 0.514 97 Y N 1.732 121.951 120.300 -0.135 0.000 2.181 97 Y HA 0.077 4.627 4.550 0.000 0.000 0.288 97 Y C 1.022 176.651 175.900 -0.451 0.000 1.146 97 Y CA 1.408 59.300 58.100 -0.347 0.000 1.164 97 Y CB -0.123 38.016 38.460 -0.534 0.000 0.982 97 Y HN 0.354 nan 8.280 nan 0.000 0.515 98 F N -0.966 118.967 119.950 -0.028 0.000 2.695 98 F HA 0.243 4.770 4.527 0.000 0.000 0.303 98 F C 1.862 177.614 175.800 -0.080 0.000 1.091 98 F CA -0.140 57.804 58.000 -0.093 0.000 1.300 98 F CB -0.092 38.822 39.000 -0.143 0.000 1.071 98 F HN -0.190 nan 8.300 nan 0.000 0.578 99 R N 0.025 120.559 120.500 0.056 0.000 2.120 99 R HA -0.117 4.224 4.340 0.000 0.000 0.234 99 R C 1.346 177.659 176.300 0.022 0.000 1.123 99 R CA 1.024 57.147 56.100 0.039 0.000 0.975 99 R CB -0.142 30.171 30.300 0.022 0.000 0.866 99 R HN 0.247 nan 8.270 nan 0.000 0.446 100 Q N 0.023 119.817 119.800 -0.009 0.000 2.319 100 Q HA 0.084 4.424 4.340 0.000 0.000 0.202 100 Q C -0.107 175.897 176.000 0.008 0.000 0.896 100 Q CA -0.047 55.751 55.803 -0.008 0.000 0.942 100 Q CB 0.105 28.826 28.738 -0.028 0.000 1.083 100 Q HN 0.160 nan 8.270 nan 0.000 0.510 101 N N 3.197 121.923 118.700 0.043 0.000 2.416 101 N HA 0.015 4.755 4.740 0.000 0.000 0.265 101 N C -1.704 173.862 175.510 0.094 0.000 1.195 101 N CA -1.204 51.905 53.050 0.098 0.000 0.943 101 N CB 1.269 39.896 38.487 0.232 0.000 1.115 101 N HN -0.052 nan 8.380 nan 0.000 0.481 102 P HA -0.106 nan 4.420 nan 0.000 0.223 102 P C 0.105 177.432 177.300 0.046 0.000 1.144 102 P CA 1.040 64.162 63.100 0.038 0.000 0.783 102 P CB 0.433 32.143 31.700 0.017 0.000 0.771 103 D N -0.520 119.927 120.400 0.078 0.000 2.349 103 D HA 0.047 4.687 4.640 0.000 0.000 0.224 103 D C 0.350 176.745 176.300 0.159 0.000 1.029 103 D CA 0.500 54.546 54.000 0.078 0.000 0.879 103 D CB 0.598 41.404 40.800 0.010 0.000 0.906 103 D HN 0.112 nan 8.370 nan 0.000 0.528 104 V N 2.281 122.286 119.914 0.151 0.000 2.444 104 V HA 0.241 4.361 4.120 0.000 0.000 0.294 104 V C -2.332 173.794 176.094 0.053 0.000 1.022 104 V CA -1.880 60.493 62.300 0.122 0.000 0.850 104 V CB 2.192 34.089 31.823 0.122 0.000 0.992 104 V HN -0.191 nan 8.190 nan 0.000 0.426 105 P HA 0.187 nan 4.420 nan 0.000 0.268 105 P C -0.821 176.467 177.300 -0.020 0.000 1.204 105 P CA -0.205 62.887 63.100 -0.013 0.000 0.768 105 P CB 0.582 32.267 31.700 -0.024 0.000 0.842 106 L N 5.593 126.803 121.223 -0.022 0.000 2.324 106 L HA 0.398 4.738 4.340 0.000 0.000 0.274 106 L C -1.169 175.687 176.870 -0.023 0.000 1.012 106 L CA -0.320 54.512 54.840 -0.014 0.000 0.859 106 L CB 0.894 42.955 42.059 0.002 0.000 1.224 106 L HN 0.038 nan 8.230 nan 0.000 0.429 107 V N 5.367 125.261 119.914 -0.032 0.000 2.540 107 V HA 0.512 4.632 4.120 0.000 0.000 0.302 107 V C -0.485 175.590 176.094 -0.032 0.000 1.035 107 V CA -0.710 61.568 62.300 -0.038 0.000 0.873 107 V CB 2.132 33.919 31.823 -0.060 0.000 0.992 107 V HN 0.351 nan 8.190 nan 0.000 0.428 108 V N 7.509 127.417 119.914 -0.009 0.000 2.313 108 V HA 0.264 4.384 4.120 0.000 0.000 0.278 108 V C -1.597 174.499 176.094 0.002 0.000 1.017 108 V CA -1.473 60.825 62.300 -0.004 0.000 0.823 108 V CB 1.512 33.356 31.823 0.035 0.000 1.010 108 V HN 0.689 nan 8.190 nan 0.000 0.443 109 P HA -0.184 nan 4.420 nan 0.000 0.216 109 P C 1.201 178.498 177.300 -0.004 0.000 1.154 109 P CA 1.292 64.366 63.100 -0.042 0.000 0.865 109 P CB 0.355 31.992 31.700 -0.104 0.000 0.789 110 E N -1.516 118.689 120.200 0.009 0.000 2.409 110 E HA -0.061 4.290 4.350 0.000 0.000 0.198 110 E C 1.577 178.275 176.600 0.163 0.000 1.024 110 E CA 0.612 57.015 56.400 0.004 0.000 0.861 110 E CB -0.378 29.304 29.700 -0.031 0.000 0.788 110 E HN 0.161 nan 8.360 nan 0.000 0.521 111 V N 0.866 120.886 119.914 0.175 0.000 2.854 111 V HA 0.033 4.153 4.120 0.000 0.000 0.236 111 V C 0.563 176.760 176.094 0.171 0.000 1.157 111 V CA 0.869 63.295 62.300 0.210 0.000 1.187 111 V CB 0.134 32.052 31.823 0.158 0.000 0.949 111 V HN 0.367 nan 8.190 nan 0.000 0.488 112 N N 0.229 119.015 118.700 0.143 0.000 2.622 112 N HA 0.277 5.017 4.740 0.000 0.000 0.304 112 N C 0.685 176.250 175.510 0.091 0.000 1.844 112 N CA 0.452 53.627 53.050 0.208 0.000 0.886 112 N CB 0.577 39.144 38.487 0.133 0.000 1.366 112 N HN 0.204 nan 8.380 nan 0.000 0.491 113 A N 0.954 123.832 122.820 0.096 0.000 2.032 113 A HA -0.279 4.041 4.320 0.000 0.000 0.221 113 A C 1.924 179.529 177.584 0.035 0.000 1.165 113 A CA 1.936 53.994 52.037 0.036 0.000 0.645 113 A CB -1.297 17.722 19.000 0.032 0.000 0.807 113 A HN 0.814 nan 8.150 nan 0.000 0.453 114 H N -1.943 117.130 119.070 0.005 0.000 2.457 114 H HA 0.191 4.748 4.556 0.000 0.000 0.297 114 H C 1.749 177.084 175.328 0.012 0.000 1.092 114 H CA 1.333 57.385 56.048 0.007 0.000 1.309 114 H CB -0.310 29.456 29.762 0.006 0.000 1.382 114 H HN 0.350 nan 8.280 nan 0.000 0.535 115 A N 1.259 123.726 122.820 -0.588 0.000 2.119 115 A HA 0.070 4.390 4.320 0.000 0.000 0.217 115 A C 2.277 179.774 177.584 -0.145 0.000 1.153 115 A CA 0.689 52.473 52.037 -0.422 0.000 0.692 115 A CB -0.601 18.160 19.000 -0.398 0.000 0.799 115 A HN 0.488 nan 8.150 nan 0.000 0.458 116 L N -0.555 120.617 121.223 -0.084 0.000 2.201 116 L HA -0.173 4.167 4.340 0.000 0.000 0.212 116 L C 1.771 178.692 176.870 0.084 0.000 1.105 116 L CA 1.032 55.877 54.840 0.007 0.000 0.775 116 L CB -0.540 41.517 42.059 -0.003 0.000 0.913 116 L HN 0.261 nan 8.230 nan 0.000 0.440 117 D N 0.680 121.096 120.400 0.027 0.000 2.123 117 D HA -0.163 4.477 4.640 0.000 0.000 0.196 117 D C 1.855 178.136 176.300 -0.032 0.000 0.992 117 D CA 1.583 55.593 54.000 0.017 0.000 0.833 117 D CB 0.029 40.835 40.800 0.009 0.000 0.954 117 D HN 0.313 nan 8.370 nan 0.000 0.455 118 A N 0.516 123.318 122.820 -0.030 0.000 2.415 118 A HA 0.102 4.422 4.320 0.000 0.000 0.248 118 A C 0.256 177.801 177.584 -0.065 0.000 1.299 118 A CA -0.300 51.698 52.037 -0.064 0.000 0.899 118 A CB -1.060 17.917 19.000 -0.039 0.000 0.997 118 A HN 0.397 nan 8.150 nan 0.000 0.506 119 H N -0.972 118.077 119.070 -0.034 0.000 2.913 119 H HA 0.204 4.760 4.556 0.000 0.000 0.365 119 H C -0.004 175.315 175.328 -0.014 0.000 1.155 119 H CA 0.347 56.380 56.048 -0.025 0.000 1.417 119 H CB 0.414 30.154 29.762 -0.037 0.000 1.386 119 H HN 0.113 nan 8.280 nan 0.000 0.614 120 N N 1.594 120.406 118.700 0.186 0.000 2.338 120 N HA 0.170 4.910 4.740 0.000 0.000 0.251 120 N C 0.679 176.354 175.510 0.275 0.000 1.199 120 N CA 0.526 53.646 53.050 0.117 0.000 0.879 120 N CB 1.327 39.825 38.487 0.017 0.000 1.159 120 N HN 0.988 nan 8.380 nan 0.000 0.514 121 G N 0.845 109.928 108.800 0.471 0.000 2.232 121 G HA2 -0.208 3.752 3.960 0.000 0.000 0.226 121 G HA3 -0.208 3.752 3.960 0.000 0.000 0.226 121 G C -0.031 174.828 174.900 -0.068 0.000 0.996 121 G CA -0.378 44.842 45.100 0.199 0.000 0.626 121 G HN 0.284 nan 8.290 nan 0.000 0.509 122 I N 1.152 121.655 120.570 -0.111 0.000 2.436 122 I HA 0.599 4.769 4.170 0.000 0.000 0.289 122 I C -0.648 175.324 176.117 -0.241 0.000 1.010 122 I CA -1.048 60.022 61.300 -0.384 0.000 1.098 122 I CB 1.742 39.191 38.000 -0.918 0.000 1.266 122 I HN -0.047 nan 8.210 nan 0.000 0.434 123 I N 5.361 125.784 120.570 -0.244 0.000 2.465 123 I HA 0.554 4.725 4.170 0.000 0.000 0.291 123 I C 0.167 176.209 176.117 -0.125 0.000 1.014 123 I CA -0.209 60.995 61.300 -0.160 0.000 1.093 123 I CB 2.000 39.892 38.000 -0.180 0.000 1.267 123 I HN 0.583 nan 8.210 nan 0.000 0.431 124 A N 4.623 127.402 122.820 -0.068 0.000 2.292 124 A HA 0.533 4.853 4.320 0.000 0.000 0.319 124 A C -0.424 177.149 177.584 -0.018 0.000 1.206 124 A CA -0.485 51.539 52.037 -0.022 0.000 0.835 124 A CB 0.907 19.924 19.000 0.028 0.000 1.164 124 A HN 0.854 nan 8.150 nan 0.000 0.505 125 C N 5.309 124.606 119.300 -0.006 0.000 2.373 125 C HA 0.572 5.032 4.460 0.000 0.000 0.354 125 C C -2.083 172.916 174.990 0.014 0.000 1.249 125 C CA -1.786 57.229 59.018 -0.006 0.000 1.784 125 C CB -0.370 27.368 27.740 -0.003 0.000 2.408 125 C HN 0.716 nan 8.230 nan 0.000 0.542 126 P HA 0.037 nan 4.420 nan 0.000 0.272 126 P C -0.266 177.055 177.300 0.035 0.000 1.254 126 P CA -0.040 63.074 63.100 0.024 0.000 0.795 126 P CB 0.359 32.072 31.700 0.020 0.000 1.022 127 N N 0.479 119.205 118.700 0.043 0.000 2.407 127 N HA -0.079 4.661 4.740 0.000 0.000 0.250 127 N C 1.181 176.730 175.510 0.064 0.000 1.236 127 N CA -0.039 53.046 53.050 0.058 0.000 0.879 127 N CB 0.421 38.944 38.487 0.061 0.000 1.088 127 N HN 0.527 nan 8.380 nan 0.000 0.450 128 C N 2.096 121.444 119.300 0.079 0.000 2.413 128 C HA -0.138 4.322 4.460 0.000 0.000 0.276 128 C C 2.843 177.899 174.990 0.109 0.000 1.236 128 C CA 1.092 60.155 59.018 0.074 0.000 1.735 128 C CB -1.726 26.031 27.740 0.028 0.000 2.031 128 C HN 0.805 nan 8.230 nan 0.000 0.474 129 S N 1.181 116.982 115.700 0.169 0.000 2.399 129 S HA -0.159 4.311 4.470 0.000 0.000 0.231 129 S C 1.598 176.245 174.600 0.078 0.000 1.022 129 S CA 2.020 60.305 58.200 0.142 0.000 0.983 129 S CB -1.335 61.936 63.200 0.118 0.000 0.803 129 S HN 0.731 nan 8.310 nan 0.000 0.480 130 T N 3.083 117.677 114.554 0.065 0.000 2.737 130 T HA 0.079 4.429 4.350 0.000 0.000 0.265 130 T C 1.755 176.479 174.700 0.040 0.000 1.038 130 T CA 1.421 63.548 62.100 0.045 0.000 1.144 130 T CB -0.554 68.338 68.868 0.039 0.000 0.866 130 T HN 0.363 nan 8.240 nan 0.000 0.434 131 I N 1.905 122.501 120.570 0.044 0.000 2.091 131 I HA -0.346 3.824 4.170 0.000 0.000 0.239 131 I C 2.998 179.140 176.117 0.043 0.000 1.061 131 I CA 1.923 63.247 61.300 0.040 0.000 1.317 131 I CB -0.649 37.373 38.000 0.037 0.000 1.031 131 I HN 0.425 nan 8.210 nan 0.000 0.401 132 Q N 0.790 120.616 119.800 0.043 0.000 2.124 132 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 132 Q C 2.283 178.297 176.000 0.022 0.000 0.977 132 Q CA 1.820 57.643 55.803 0.034 0.000 0.850 132 Q CB -0.527 28.229 28.738 0.031 0.000 0.901 132 Q HN 0.542 nan 8.270 nan 0.000 0.429 133 M N -0.200 119.413 119.600 0.021 0.000 2.117 133 M HA -0.131 4.349 4.480 0.000 0.000 0.262 133 M C 1.843 178.143 176.300 0.000 0.000 1.065 133 M CA 1.323 56.630 55.300 0.011 0.000 1.114 133 M CB 0.088 32.699 32.600 0.018 0.000 1.361 133 M HN 0.293 nan 8.290 nan 0.000 0.408 134 M N -0.667 118.939 119.600 0.009 0.000 2.175 134 M HA -0.118 4.362 4.480 0.000 0.000 0.264 134 M C 2.109 178.401 176.300 -0.013 0.000 1.063 134 M CA 1.201 56.501 55.300 -0.000 0.000 1.119 134 M CB -1.285 31.328 32.600 0.022 0.000 1.377 134 M HN 0.175 nan 8.290 nan 0.000 0.415 135 V N 0.616 120.551 119.914 0.034 0.000 2.287 135 V HA -0.250 3.870 4.120 0.000 0.000 0.248 135 V C 2.698 178.779 176.094 -0.022 0.000 1.053 135 V CA 1.956 64.306 62.300 0.084 0.000 1.027 135 V CB -1.436 30.461 31.823 0.124 0.000 0.646 135 V HN 0.486 nan 8.190 nan 0.000 0.447 136 A N -0.728 122.079 122.820 -0.022 0.000 1.930 136 A HA -0.059 4.261 4.320 0.000 0.000 0.217 136 A C 2.175 179.705 177.584 -0.089 0.000 1.175 136 A CA 1.540 53.558 52.037 -0.032 0.000 0.627 136 A CB -0.354 18.645 19.000 -0.001 0.000 0.815 136 A HN 0.504 nan 8.150 nan 0.000 0.443 137 L N -1.325 119.836 121.223 -0.103 0.000 2.354 137 L HA -0.008 4.332 4.340 0.000 0.000 0.212 137 L C 2.469 179.238 176.870 -0.167 0.000 1.091 137 L CA 1.035 55.814 54.840 -0.102 0.000 0.828 137 L CB -0.287 41.737 42.059 -0.059 0.000 0.973 137 L HN 0.429 nan 8.230 nan 0.000 0.461 138 E N 1.450 121.478 120.200 -0.287 0.000 2.077 138 E HA -0.164 4.187 4.350 0.000 0.000 0.193 138 E C -0.727 175.606 176.600 -0.445 0.000 0.989 138 E CA 1.484 57.676 56.400 -0.348 0.000 0.800 138 E CB -1.022 28.472 29.700 -0.343 0.000 0.746 138 E HN 0.245 nan 8.360 nan 0.000 0.452 139 P HA -0.111 nan 4.420 nan 0.000 0.222 139 P C 1.327 178.566 177.300 -0.102 0.000 1.147 139 P CA 0.950 63.812 63.100 -0.398 0.000 0.790 139 P CB 0.098 31.592 31.700 -0.345 0.000 0.780 140 V N 0.615 120.515 119.914 -0.024 0.000 2.346 140 V HA -0.113 4.007 4.120 0.000 0.000 0.244 140 V C 2.968 179.157 176.094 0.158 0.000 1.037 140 V CA 1.543 63.968 62.300 0.209 0.000 1.029 140 V CB -1.102 30.810 31.823 0.148 0.000 0.663 140 V HN 0.044 nan 8.190 nan 0.000 0.454 141 R N -0.080 120.432 120.500 0.021 0.000 2.081 141 R HA -0.213 4.127 4.340 0.000 0.000 0.235 141 R C 2.406 178.681 176.300 -0.041 0.000 1.131 141 R CA 1.811 57.913 56.100 0.004 0.000 0.960 141 R CB -0.216 30.068 30.300 -0.027 0.000 0.856 141 R HN 0.585 nan 8.270 nan 0.000 0.436 142 Q N -0.070 119.677 119.800 -0.087 0.000 2.112 142 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 142 Q C 1.872 177.748 176.000 -0.207 0.000 0.987 142 Q CA 2.101 57.834 55.803 -0.116 0.000 0.858 142 Q CB 0.083 28.762 28.738 -0.097 0.000 0.905 142 Q HN 0.343 nan 8.270 nan 0.000 0.420 143 K N -1.583 118.603 120.400 -0.356 0.000 2.202 143 K HA 0.009 4.329 4.320 0.000 0.000 0.201 143 K C 1.211 177.386 176.600 -0.707 0.000 1.051 143 K CA 0.559 56.396 56.287 -0.751 0.000 0.977 143 K CB 0.481 32.063 32.500 -1.531 0.000 0.792 143 K HN 0.276 nan 8.250 nan 0.000 0.469 144 W N 1.036 122.317 121.300 -0.031 0.000 2.714 144 W HA 0.296 4.956 4.660 0.000 0.000 0.353 144 W C 0.281 176.778 176.519 -0.037 0.000 0.999 144 W CA 0.101 57.427 57.345 -0.031 0.000 1.629 144 W CB 0.276 29.715 29.460 -0.034 0.000 1.106 144 W HN 0.146 nan 8.180 nan 0.000 0.545 145 G N 2.207 111.077 108.800 0.116 0.000 2.819 145 G HA2 -0.232 3.728 3.960 0.000 0.000 0.682 145 G HA3 -0.232 3.728 3.960 0.000 0.000 0.682 145 G C -1.251 173.685 174.900 0.059 0.000 1.481 145 G CA -0.715 44.422 45.100 0.062 0.000 0.904 145 G HN 0.076 nan 8.290 nan 0.000 0.563 146 L N 1.262 122.497 121.223 0.021 0.000 2.356 146 L HA 0.404 4.744 4.340 0.000 0.000 0.277 146 L C 0.801 177.667 176.870 -0.007 0.000 0.996 146 L CA -0.875 53.964 54.840 -0.001 0.000 0.822 146 L CB 1.782 43.833 42.059 -0.013 0.000 1.256 146 L HN 0.750 nan 8.230 nan 0.000 0.413 147 D N 2.387 122.776 120.400 -0.018 0.000 2.290 147 D HA 0.064 4.704 4.640 0.000 0.000 0.224 147 D C 0.374 176.667 176.300 -0.011 0.000 0.967 147 D CA 0.812 54.806 54.000 -0.011 0.000 0.893 147 D CB 0.781 41.576 40.800 -0.009 0.000 1.037 147 D HN 0.605 nan 8.370 nan 0.000 0.477 148 R N -0.546 119.939 120.500 -0.025 0.000 2.739 148 R HA 0.607 4.947 4.340 0.000 0.000 0.271 148 R C -1.337 174.947 176.300 -0.025 0.000 1.010 148 R CA -0.747 55.349 56.100 -0.006 0.000 0.897 148 R CB 0.906 31.224 30.300 0.031 0.000 1.236 148 R HN -0.130 nan 8.270 nan 0.000 0.466 149 I N 2.668 123.244 120.570 0.009 0.000 2.436 149 I HA 0.402 4.572 4.170 0.000 0.000 0.289 149 I C -0.494 175.677 176.117 0.091 0.000 1.010 149 I CA -0.902 60.413 61.300 0.025 0.000 1.098 149 I CB 2.048 40.057 38.000 0.014 0.000 1.266 149 I HN 0.451 nan 8.210 nan 0.000 0.434 150 I N 6.889 127.561 120.570 0.171 0.000 2.339 150 I HA 0.448 4.618 4.170 0.000 0.000 0.290 150 I C -0.586 175.637 176.117 0.176 0.000 0.994 150 I CA -0.796 60.615 61.300 0.185 0.000 1.191 150 I CB 1.924 40.053 38.000 0.215 0.000 1.343 150 I HN 0.259 nan 8.210 nan 0.000 0.458 151 V N 5.770 125.766 119.914 0.136 0.000 2.588 151 V HA 0.545 4.665 4.120 0.000 0.000 0.304 151 V C -0.496 175.672 176.094 0.122 0.000 1.042 151 V CA -0.032 62.347 62.300 0.132 0.000 0.877 151 V CB 2.225 34.106 31.823 0.096 0.000 0.996 151 V HN 0.757 nan 8.190 nan 0.000 0.425 152 S N 4.255 120.046 115.700 0.152 0.000 2.478 152 S HA 0.642 5.112 4.470 0.000 0.000 0.312 152 S C -0.128 174.558 174.600 0.143 0.000 1.094 152 S CA -0.424 57.837 58.200 0.102 0.000 1.081 152 S CB 1.568 64.817 63.200 0.082 0.000 1.007 152 S HN 1.071 nan 8.310 nan 0.000 0.475 153 T N 0.330 114.900 114.554 0.028 0.000 2.943 153 T HA 0.645 4.995 4.350 0.000 0.000 0.284 153 T C -1.014 173.675 174.700 -0.019 0.000 1.015 153 T CA -0.607 61.536 62.100 0.072 0.000 1.042 153 T CB 0.544 69.405 68.868 -0.011 0.000 1.055 153 T HN 0.546 nan 8.240 nan 0.000 0.500 154 Y N 0.886 121.149 120.300 -0.061 0.000 2.787 154 Y HA 0.348 4.898 4.550 0.000 0.000 0.352 154 Y C 0.538 176.384 175.900 -0.091 0.000 1.027 154 Y CA -1.107 56.983 58.100 -0.016 0.000 1.219 154 Y CB 0.978 39.498 38.460 0.099 0.000 1.110 154 Y HN 0.566 nan 8.280 nan 0.000 0.614 155 Q N 1.820 121.559 119.800 -0.101 0.000 2.243 155 Q HA 0.672 5.012 4.340 0.000 0.000 0.252 155 Q C -0.167 175.786 176.000 -0.079 0.000 0.909 155 Q CA -0.755 54.814 55.803 -0.391 0.000 0.922 155 Q CB 1.813 30.125 28.738 -0.709 0.000 1.215 155 Q HN 0.702 nan 8.270 nan 0.000 0.427 156 A N 1.464 124.384 122.820 0.167 0.000 2.322 156 A HA 0.233 4.553 4.320 0.000 0.000 0.269 156 A C 1.124 178.833 177.584 0.209 0.000 1.094 156 A CA -0.401 51.777 52.037 0.236 0.000 0.807 156 A CB 0.375 19.543 19.000 0.280 0.000 1.047 156 A HN 0.762 nan 8.150 nan 0.000 0.487 157 V N 0.256 120.243 119.914 0.122 0.000 2.626 157 V HA -0.160 3.960 4.120 0.000 0.000 0.252 157 V C 2.162 178.313 176.094 0.094 0.000 1.067 157 V CA 2.333 64.687 62.300 0.090 0.000 1.081 157 V CB -1.558 30.298 31.823 0.054 0.000 0.686 157 V HN 1.159 nan 8.190 nan 0.000 0.468 158 S N 1.807 117.563 115.700 0.092 0.000 2.420 158 S HA -0.098 4.372 4.470 0.000 0.000 0.237 158 S C 2.055 176.696 174.600 0.069 0.000 1.023 158 S CA 1.505 59.742 58.200 0.062 0.000 0.991 158 S CB -1.409 61.812 63.200 0.036 0.000 0.792 158 S HN 0.874 nan 8.310 nan 0.000 0.488 159 G N 0.912 109.791 108.800 0.130 0.000 2.501 159 G HA2 0.146 4.106 3.960 0.000 0.000 0.220 159 G HA3 0.146 4.106 3.960 0.000 0.000 0.220 159 G C 1.303 176.268 174.900 0.108 0.000 1.114 159 G CA 0.605 45.792 45.100 0.145 0.000 0.757 159 G HN 0.856 nan 8.290 nan 0.000 0.559 160 A N -0.851 122.023 122.820 0.089 0.000 2.308 160 A HA 0.604 4.925 4.320 0.000 0.000 0.217 160 A C 1.260 178.871 177.584 0.046 0.000 1.216 160 A CA 1.179 53.254 52.037 0.063 0.000 0.864 160 A CB -0.084 18.952 19.000 0.059 0.000 0.902 160 A HN 1.689 nan 8.150 nan 0.000 0.499 161 G N -2.116 106.709 108.800 0.043 0.000 2.434 161 G HA2 0.007 3.967 3.960 0.000 0.000 0.671 161 G HA3 0.007 3.967 3.960 0.000 0.000 0.671 161 G C 0.339 175.252 174.900 0.020 0.000 1.280 161 G CA -0.011 45.106 45.100 0.028 0.000 0.975 161 G HN 0.447 nan 8.290 nan 0.000 0.510 162 M N 0.867 120.474 119.600 0.012 0.000 2.086 162 M HA 0.101 4.581 4.480 0.000 0.000 0.261 162 M C 2.551 178.854 176.300 0.005 0.000 1.067 162 M CA 3.518 58.822 55.300 0.006 0.000 1.116 162 M CB -1.083 31.516 32.600 -0.002 0.000 1.348 162 M HN 1.279 nan 8.290 nan 0.000 0.407 163 G N -0.953 107.849 108.800 0.003 0.000 2.422 163 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 163 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 163 G C 1.556 176.457 174.900 0.002 0.000 1.146 163 G CA 1.073 46.171 45.100 -0.002 0.000 0.769 163 G HN 0.676 nan 8.290 nan 0.000 0.547 164 A N 0.811 123.637 122.820 0.010 0.000 1.902 164 A HA 0.018 4.338 4.320 0.000 0.000 0.217 164 A C 2.395 179.990 177.584 0.019 0.000 1.181 164 A CA 1.346 53.394 52.037 0.018 0.000 0.623 164 A CB -0.374 18.645 19.000 0.032 0.000 0.818 164 A HN 0.377 nan 8.150 nan 0.000 0.443 165 I N -0.186 120.395 120.570 0.018 0.000 2.163 165 I HA -0.296 3.874 4.170 0.000 0.000 0.243 165 I C 2.407 178.529 176.117 0.009 0.000 1.085 165 I CA 1.361 62.670 61.300 0.016 0.000 1.347 165 I CB -0.364 37.645 38.000 0.015 0.000 1.044 165 I HN 0.306 nan 8.210 nan 0.000 0.408 166 L N 0.155 121.382 121.223 0.006 0.000 2.046 166 L HA -0.228 4.112 4.340 0.000 0.000 0.208 166 L C 2.615 179.488 176.870 0.005 0.000 1.077 166 L CA 1.573 56.416 54.840 0.004 0.000 0.747 166 L CB -0.744 41.316 42.059 0.001 0.000 0.896 166 L HN 0.341 nan 8.230 nan 0.000 0.432 167 E N 0.113 120.317 120.200 0.006 0.000 2.085 167 E HA -0.220 4.131 4.350 0.000 0.000 0.194 167 E C 1.952 178.560 176.600 0.013 0.000 0.994 167 E CA 2.011 58.417 56.400 0.009 0.000 0.801 167 E CB 0.062 29.765 29.700 0.005 0.000 0.743 167 E HN 0.395 nan 8.360 nan 0.000 0.453 168 T N 0.654 115.213 114.554 0.009 0.000 2.777 168 T HA -0.152 4.199 4.350 0.000 0.000 0.266 168 T C 1.841 176.533 174.700 -0.012 0.000 1.040 168 T CA 1.423 63.522 62.100 -0.003 0.000 1.141 168 T CB -0.186 68.680 68.868 -0.004 0.000 0.868 168 T HN 0.272 nan 8.240 nan 0.000 0.444 169 Q N 0.593 120.390 119.800 -0.005 0.000 2.119 169 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 169 Q C 2.529 178.531 176.000 0.004 0.000 0.972 169 Q CA 1.330 57.130 55.803 -0.005 0.000 0.847 169 Q CB -0.143 28.595 28.738 0.001 0.000 0.903 169 Q HN 0.551 nan 8.270 nan 0.000 0.433 170 R N 0.703 121.209 120.500 0.010 0.000 2.090 170 R HA -0.068 4.272 4.340 0.000 0.000 0.228 170 R C 1.634 177.952 176.300 0.029 0.000 1.110 170 R CA 1.508 57.620 56.100 0.019 0.000 0.973 170 R CB -0.313 29.997 30.300 0.017 0.000 0.869 170 R HN 0.156 nan 8.270 nan 0.000 0.440 171 E N 0.820 121.038 120.200 0.029 0.000 2.058 171 E HA -0.179 4.171 4.350 0.000 0.000 0.194 171 E C 2.019 178.647 176.600 0.046 0.000 0.997 171 E CA 1.732 58.159 56.400 0.044 0.000 0.801 171 E CB -0.194 29.530 29.700 0.040 0.000 0.746 171 E HN 0.307 nan 8.360 nan 0.000 0.450 172 L N 0.478 121.705 121.223 0.006 0.000 2.046 172 L HA -0.200 4.140 4.340 0.000 0.000 0.208 172 L C 2.593 179.498 176.870 0.059 0.000 1.077 172 L CA 1.211 56.050 54.840 -0.002 0.000 0.747 172 L CB -0.213 41.794 42.059 -0.086 0.000 0.896 172 L HN 0.048 nan 8.230 nan 0.000 0.432 173 R N -0.382 120.143 120.500 0.041 0.000 2.096 173 R HA -0.187 4.153 4.340 0.000 0.000 0.235 173 R C 2.165 178.501 176.300 0.059 0.000 1.127 173 R CA 1.444 57.572 56.100 0.047 0.000 0.968 173 R CB -0.218 30.101 30.300 0.032 0.000 0.861 173 R HN 0.465 nan 8.270 nan 0.000 0.440 174 E N -0.178 120.059 120.200 0.062 0.000 2.072 174 E HA -0.136 4.214 4.350 0.000 0.000 0.191 174 E C 2.011 178.660 176.600 0.083 0.000 0.985 174 E CA 1.080 57.519 56.400 0.065 0.000 0.801 174 E CB 0.141 29.879 29.700 0.064 0.000 0.750 174 E HN 0.071 nan 8.360 nan 0.000 0.452 175 V N 0.963 120.948 119.914 0.118 0.000 2.270 175 V HA -0.240 3.880 4.120 0.000 0.000 0.245 175 V C 2.175 178.346 176.094 0.128 0.000 1.043 175 V CA 1.544 63.934 62.300 0.150 0.000 1.014 175 V CB -0.256 31.738 31.823 0.285 0.000 0.645 175 V HN 0.242 nan 8.190 nan 0.000 0.447 176 L N -0.179 121.133 121.223 0.147 0.000 2.209 176 L HA 0.017 4.357 4.340 0.000 0.000 0.207 176 L C 2.131 179.045 176.870 0.073 0.000 1.094 176 L CA 0.949 55.862 54.840 0.122 0.000 0.790 176 L CB -0.379 41.770 42.059 0.149 0.000 0.932 176 L HN 0.332 nan 8.230 nan 0.000 0.447 177 N N -0.971 117.768 118.700 0.063 0.000 2.439 177 N HA -0.048 4.692 4.740 0.000 0.000 0.176 177 N C 0.913 176.445 175.510 0.037 0.000 1.029 177 N CA 0.806 53.882 53.050 0.044 0.000 0.886 177 N CB 0.179 38.689 38.487 0.039 0.000 1.057 177 N HN 0.169 nan 8.380 nan 0.000 0.437 178 D N -0.568 119.856 120.400 0.041 0.000 2.379 178 D HA 0.197 4.837 4.640 0.000 0.000 0.208 178 D C 0.786 177.105 176.300 0.032 0.000 1.065 178 D CA 0.279 54.299 54.000 0.033 0.000 0.848 178 D CB 0.573 41.393 40.800 0.033 0.000 0.949 178 D HN 0.274 nan 8.370 nan 0.000 0.509 179 G N 1.128 109.950 108.800 0.037 0.000 2.147 179 G HA2 -0.275 3.686 3.960 0.000 0.000 0.244 179 G HA3 -0.275 3.686 3.960 0.000 0.000 0.244 179 G C 0.373 175.292 174.900 0.033 0.000 1.005 179 G CA 0.219 45.336 45.100 0.029 0.000 0.713 179 G HN 0.259 nan 8.290 nan 0.000 0.515 180 V N 0.506 120.449 119.914 0.048 0.000 2.614 180 V HA 0.275 4.396 4.120 0.000 0.000 0.291 180 V C 1.131 177.261 176.094 0.060 0.000 1.049 180 V CA -0.176 62.158 62.300 0.056 0.000 1.038 180 V CB 1.316 33.181 31.823 0.070 0.000 0.980 180 V HN 0.354 nan 8.190 nan 0.000 0.481 181 K N 5.490 125.920 120.400 0.051 0.000 2.326 181 K HA 0.183 4.503 4.320 0.000 0.000 0.275 181 K C -1.575 175.069 176.600 0.074 0.000 1.018 181 K CA -1.255 55.059 56.287 0.046 0.000 0.962 181 K CB 0.818 33.336 32.500 0.030 0.000 0.953 181 K HN 0.379 nan 8.250 nan 0.000 0.475 182 P HA -0.200 nan 4.420 nan 0.000 0.216 182 P C 0.933 178.288 177.300 0.091 0.000 1.153 182 P CA 1.227 64.402 63.100 0.125 0.000 0.858 182 P CB -0.009 31.786 31.700 0.157 0.000 0.789 183 C N -3.126 116.211 119.300 0.061 0.000 2.576 183 C HA 0.200 4.661 4.460 0.000 0.000 0.267 183 C C 1.357 176.373 174.990 0.043 0.000 1.364 183 C CA -0.326 58.718 59.018 0.043 0.000 1.723 183 C CB -1.577 26.174 27.740 0.018 0.000 1.778 183 C HN 0.108 nan 8.230 nan 0.000 0.572 184 D N 1.222 121.661 120.400 0.065 0.000 2.328 184 D HA 0.253 4.893 4.640 0.000 0.000 0.221 184 D C 0.672 177.064 176.300 0.153 0.000 1.072 184 D CA 0.198 54.254 54.000 0.093 0.000 0.850 184 D CB 0.087 40.940 40.800 0.088 0.000 0.922 184 D HN 0.550 nan 8.370 nan 0.000 0.516 185 L N 0.284 121.581 121.223 0.124 0.000 2.453 185 L HA 0.208 4.548 4.340 0.000 0.000 0.261 185 L C 0.047 177.001 176.870 0.141 0.000 1.179 185 L CA -0.237 54.701 54.840 0.163 0.000 0.813 185 L CB 0.517 42.648 42.059 0.121 0.000 1.110 185 L HN -0.094 nan 8.230 nan 0.000 0.466 186 H N 1.028 120.132 119.070 0.057 0.000 2.638 186 H HA 0.506 5.062 4.556 0.000 0.000 0.303 186 H C -0.225 175.129 175.328 0.043 0.000 1.034 186 H CA -0.349 55.731 56.048 0.053 0.000 1.225 186 H CB 1.342 31.126 29.762 0.037 0.000 1.394 186 H HN 0.650 nan 8.280 nan 0.000 0.477 187 A N 2.285 125.155 122.820 0.085 0.000 2.304 187 A HA 0.401 4.721 4.320 0.000 0.000 0.301 187 A C 0.666 178.245 177.584 -0.007 0.000 1.132 187 A CA -0.468 51.604 52.037 0.059 0.000 0.819 187 A CB 0.705 19.760 19.000 0.092 0.000 1.094 187 A HN 0.769 nan 8.150 nan 0.000 0.492 188 E N 1.224 121.353 120.200 -0.118 0.000 2.485 188 E HA 0.189 4.539 4.350 0.000 0.000 0.213 188 E C 0.929 177.111 176.600 -0.697 0.000 0.923 188 E CA 0.576 56.779 56.400 -0.328 0.000 1.054 188 E CB 0.404 30.003 29.700 -0.169 0.000 1.077 188 E HN 0.759 nan 8.360 nan 0.000 0.509 189 I N -0.163 120.192 120.570 -0.358 0.000 3.534 189 I HA 0.090 4.260 4.170 0.000 0.000 0.251 189 I C 0.753 176.936 176.117 0.110 0.000 1.136 189 I CA -0.044 61.145 61.300 -0.185 0.000 1.475 189 I CB 0.304 38.262 38.000 -0.070 0.000 1.526 189 I HN -0.152 nan 8.210 nan 0.000 0.454 190 L N 3.116 124.405 121.223 0.110 0.000 2.436 190 L HA 0.136 4.476 4.340 0.000 0.000 0.265 190 L C -1.380 175.598 176.870 0.181 0.000 1.168 190 L CA -1.284 53.641 54.840 0.142 0.000 0.815 190 L CB 0.236 42.353 42.059 0.096 0.000 1.109 190 L HN -0.025 nan 8.230 nan 0.000 0.462 191 P HA -0.073 nan 4.420 nan 0.000 0.220 191 P C 0.250 177.588 177.300 0.063 0.000 1.152 191 P CA 0.716 63.870 63.100 0.089 0.000 0.812 191 P CB 0.475 32.233 31.700 0.098 0.000 0.792 192 S N -1.411 114.328 115.700 0.065 0.000 2.619 192 S HA 0.542 5.012 4.470 0.000 0.000 0.280 192 S C 1.214 175.899 174.600 0.141 0.000 1.150 192 S CA -0.303 57.934 58.200 0.061 0.000 0.978 192 S CB 0.863 64.068 63.200 0.009 0.000 1.041 192 S HN 0.048 nan 8.310 nan 0.000 0.485 193 G N 2.940 111.821 108.800 0.136 0.000 2.462 193 G HA2 -0.025 3.935 3.960 0.000 0.000 0.220 193 G HA3 -0.025 3.935 3.960 0.000 0.000 0.220 193 G C 1.169 176.174 174.900 0.175 0.000 1.121 193 G CA 0.895 46.096 45.100 0.168 0.000 0.758 193 G HN 0.933 nan 8.290 nan 0.000 0.559 194 G N -0.790 108.066 108.800 0.094 0.000 2.603 194 G HA2 0.074 4.035 3.960 0.000 0.000 0.214 194 G HA3 0.074 4.035 3.960 0.000 0.000 0.214 194 G C 0.459 175.380 174.900 0.035 0.000 1.140 194 G CA 0.132 45.266 45.100 0.057 0.000 0.800 194 G HN 0.302 nan 8.290 nan 0.000 0.533 195 D N -0.051 120.345 120.400 -0.007 0.000 2.358 195 D HA 0.186 4.826 4.640 0.000 0.000 0.244 195 D C 1.364 177.553 176.300 -0.185 0.000 1.163 195 D CA -0.220 53.733 54.000 -0.077 0.000 0.945 195 D CB 1.037 41.783 40.800 -0.089 0.000 1.152 195 D HN 0.020 nan 8.370 nan 0.000 0.451 196 K N 0.625 120.934 120.400 -0.151 0.000 2.057 196 K HA -0.065 4.255 4.320 0.000 0.000 0.207 196 K C 0.401 176.836 176.600 -0.276 0.000 1.049 196 K CA 1.071 57.272 56.287 -0.143 0.000 0.931 196 K CB 0.102 32.554 32.500 -0.079 0.000 0.714 196 K HN 0.239 nan 8.250 nan 0.000 0.440 197 K N 0.856 120.997 120.400 -0.432 0.000 2.259 197 K HA 0.337 4.657 4.320 0.000 0.000 0.252 197 K C -1.043 174.996 176.600 -0.936 0.000 0.936 197 K CA -0.568 55.393 56.287 -0.544 0.000 0.810 197 K CB 1.844 34.087 32.500 -0.429 0.000 1.143 197 K HN 0.038 nan 8.250 nan 0.000 0.427 198 H N 0.389 119.182 119.070 -0.461 0.000 2.622 198 H HA 0.435 4.991 4.556 0.000 0.000 0.363 198 H C -1.289 173.806 175.328 -0.387 0.000 1.151 198 H CA -0.548 55.266 56.048 -0.390 0.000 1.184 198 H CB 1.122 30.793 29.762 -0.151 0.000 1.643 198 H HN 0.367 nan 8.280 nan 0.000 0.531 199 Y N 0.379 120.750 120.300 0.117 0.000 2.512 199 Y HA 0.338 4.888 4.550 0.000 0.000 0.348 199 Y C -2.455 173.479 175.900 0.055 0.000 0.990 199 Y CA -3.265 54.869 58.100 0.056 0.000 1.033 199 Y CB 1.197 39.679 38.460 0.037 0.000 1.259 199 Y HN 0.538 nan 8.280 nan 0.000 0.461 200 P HA 0.059 nan 4.420 nan 0.000 0.266 200 P C 0.602 177.972 177.300 0.117 0.000 1.195 200 P CA 0.226 63.405 63.100 0.132 0.000 0.768 200 P CB 0.985 32.751 31.700 0.110 0.000 0.838 201 I N 1.534 122.152 120.570 0.080 0.000 4.035 201 I HA 0.132 4.302 4.170 0.000 0.000 0.321 201 I C 0.358 176.480 176.117 0.009 0.000 1.289 201 I CA 0.225 61.556 61.300 0.052 0.000 1.236 201 I CB -0.255 37.771 38.000 0.042 0.000 1.076 201 I HN 0.251 nan 8.210 nan 0.000 0.418 202 A N 0.895 123.716 122.820 0.001 0.000 2.545 202 A HA 0.098 4.418 4.320 0.000 0.000 0.253 202 A C 0.218 177.817 177.584 0.025 0.000 1.074 202 A CA 0.052 52.033 52.037 -0.092 0.000 0.760 202 A CB -0.961 18.030 19.000 -0.014 0.000 1.005 202 A HN 0.447 nan 8.150 nan 0.000 0.506 203 F N 0.045 120.018 119.950 0.038 0.000 3.093 203 F HA -0.207 4.320 4.527 0.000 0.000 0.287 203 F C 0.503 176.318 175.800 0.025 0.000 0.882 203 F CA 1.390 59.409 58.000 0.032 0.000 1.063 203 F CB -1.909 37.107 39.000 0.026 0.000 1.097 203 F HN 0.726 nan 8.300 nan 0.000 0.604 204 N N 0.210 118.976 118.700 0.110 0.000 2.509 204 N HA 0.852 5.592 4.740 0.000 0.000 0.280 204 N C -1.086 174.453 175.510 0.049 0.000 1.306 204 N CA -0.229 52.867 53.050 0.076 0.000 0.782 204 N CB 1.974 40.498 38.487 0.061 0.000 1.493 204 N HN 0.137 nan 8.380 nan 0.000 0.498 205 A N 1.687 124.525 122.820 0.030 0.000 2.375 205 A HA 0.552 4.872 4.320 0.000 0.000 0.291 205 A C -1.238 176.345 177.584 -0.002 0.000 1.160 205 A CA -0.507 51.536 52.037 0.009 0.000 0.747 205 A CB 0.016 19.014 19.000 -0.003 0.000 1.170 205 A HN 0.544 nan 8.150 nan 0.000 0.458 206 L N 4.695 125.924 121.223 0.010 0.000 2.255 206 L HA 0.367 4.708 4.340 0.000 0.000 0.289 206 L C -1.670 175.202 176.870 0.004 0.000 1.046 206 L CA -1.663 53.194 54.840 0.028 0.000 0.816 206 L CB 1.620 43.727 42.059 0.079 0.000 1.197 206 L HN 0.504 nan 8.230 nan 0.000 0.427 207 P HA -0.025 nan 4.420 nan 0.000 0.237 207 P C -0.578 176.720 177.300 -0.003 0.000 1.723 207 P CA 0.171 63.263 63.100 -0.013 0.000 0.882 207 P CB 0.129 31.826 31.700 -0.004 0.000 1.810 208 Q N 0.974 120.762 119.800 -0.019 0.000 2.275 208 Q HA 0.431 4.771 4.340 0.000 0.000 0.258 208 Q C -1.578 174.368 176.000 -0.091 0.000 0.960 208 Q CA -0.556 55.184 55.803 -0.105 0.000 0.801 208 Q CB 1.635 30.351 28.738 -0.036 0.000 1.302 208 Q HN 0.119 nan 8.270 nan 0.000 0.433 209 I N 3.360 123.851 120.570 -0.131 0.000 2.465 209 I HA 0.370 4.541 4.170 0.000 0.000 0.291 209 I C -0.151 175.913 176.117 -0.089 0.000 1.014 209 I CA -0.560 60.693 61.300 -0.078 0.000 1.093 209 I CB 1.720 39.686 38.000 -0.056 0.000 1.267 209 I HN 0.815 nan 8.210 nan 0.000 0.431 210 D N 2.472 122.846 120.400 -0.044 0.000 9.143 210 D HA -0.172 4.468 4.640 0.000 0.000 0.348 210 D C -0.588 175.677 176.300 -0.058 0.000 2.867 210 D CA 0.789 54.778 54.000 -0.018 0.000 2.085 210 D CB 0.387 41.211 40.800 0.040 0.000 1.165 210 D HN 0.359 nan 8.370 nan 0.000 1.153 211 V N -1.383 118.552 119.914 0.035 0.000 3.214 211 V HA 0.601 4.721 4.120 0.000 0.000 0.306 211 V C 0.889 177.022 176.094 0.065 0.000 1.078 211 V CA -0.604 61.741 62.300 0.075 0.000 1.077 211 V CB 0.377 32.292 31.823 0.153 0.000 1.121 211 V HN 0.356 nan 8.190 nan 0.000 0.468 212 F N 1.394 121.424 119.950 0.132 0.000 2.429 212 F HA 0.501 5.028 4.527 0.000 0.000 0.348 212 F C 1.279 177.102 175.800 0.039 0.000 1.109 212 F CA 0.457 58.499 58.000 0.070 0.000 1.232 212 F CB 1.245 40.264 39.000 0.033 0.000 1.157 212 F HN 0.920 nan 8.300 nan 0.000 0.564 213 T N -1.923 112.675 114.554 0.074 0.000 2.884 213 T HA 0.226 4.576 4.350 0.000 0.000 0.277 213 T C 0.637 175.363 174.700 0.045 0.000 0.976 213 T CA -0.640 61.404 62.100 -0.094 0.000 0.956 213 T CB 1.026 69.667 68.868 -0.377 0.000 1.113 213 T HN 0.548 nan 8.240 nan 0.000 0.554 214 D N 0.482 120.886 120.400 0.008 0.000 2.309 214 D HA -0.060 4.580 4.640 0.000 0.000 0.212 214 D C 1.515 177.840 176.300 0.042 0.000 0.968 214 D CA 0.960 54.976 54.000 0.028 0.000 0.882 214 D CB -0.080 40.728 40.800 0.013 0.000 0.918 214 D HN 0.682 nan 8.370 nan 0.000 0.503 215 N N -0.718 118.022 118.700 0.066 0.000 2.322 215 N HA -0.036 4.704 4.740 0.000 0.000 0.194 215 N C -0.246 175.384 175.510 0.201 0.000 1.126 215 N CA 0.340 53.466 53.050 0.126 0.000 0.845 215 N CB 0.437 38.999 38.487 0.125 0.000 0.976 215 N HN -0.131 nan 8.380 nan 0.000 0.475 216 D N -1.874 118.624 120.400 0.163 0.000 2.911 216 D HA -0.202 4.438 4.640 0.000 0.000 0.199 216 D C -0.882 175.519 176.300 0.169 0.000 1.041 216 D CA 0.812 54.897 54.000 0.141 0.000 1.013 216 D CB -1.730 39.075 40.800 0.007 0.000 1.093 216 D HN 0.446 nan 8.370 nan 0.000 0.431 217 Y N 0.809 121.171 120.300 0.103 0.000 2.316 217 Y HA 0.362 4.912 4.550 0.000 0.000 0.324 217 Y C 1.854 177.749 175.900 -0.008 0.000 1.267 217 Y CA 0.197 58.324 58.100 0.045 0.000 1.311 217 Y CB 0.821 39.266 38.460 -0.025 0.000 1.267 217 Y HN -0.103 nan 8.280 nan 0.000 0.516 218 T N -2.213 112.335 114.554 -0.011 0.000 2.847 218 T HA 0.125 4.475 4.350 0.000 0.000 0.279 218 T C 0.677 175.327 174.700 -0.084 0.000 0.984 218 T CA -0.346 61.630 62.100 -0.207 0.000 0.988 218 T CB 0.432 69.056 68.868 -0.406 0.000 1.040 218 T HN 0.607 nan 8.240 nan 0.000 0.528 219 Y N 0.098 120.358 120.300 -0.067 0.000 2.165 219 Y HA -0.081 4.469 4.550 0.000 0.000 0.286 219 Y C 2.822 178.708 175.900 -0.024 0.000 1.155 219 Y CA 2.060 60.143 58.100 -0.028 0.000 1.164 219 Y CB -0.294 38.149 38.460 -0.029 0.000 0.978 219 Y HN 0.855 nan 8.280 nan 0.000 0.513 220 E N 0.619 120.885 120.200 0.109 0.000 2.058 220 E HA -0.227 4.123 4.350 0.000 0.000 0.194 220 E C 1.809 178.438 176.600 0.048 0.000 0.997 220 E CA 1.909 58.347 56.400 0.062 0.000 0.801 220 E CB -0.132 29.579 29.700 0.020 0.000 0.746 220 E HN 0.515 nan 8.360 nan 0.000 0.450 221 E N -0.707 119.518 120.200 0.042 0.000 2.085 221 E HA -0.204 4.146 4.350 0.000 0.000 0.194 221 E C 1.942 178.563 176.600 0.036 0.000 0.994 221 E CA 1.366 57.812 56.400 0.077 0.000 0.801 221 E CB -0.108 29.701 29.700 0.182 0.000 0.743 221 E HN 0.344 nan 8.360 nan 0.000 0.453 222 M N 0.497 120.094 119.600 -0.004 0.000 2.288 222 M HA -0.033 4.447 4.480 0.000 0.000 0.266 222 M C 1.862 178.150 176.300 -0.021 0.000 1.072 222 M CA 1.174 56.434 55.300 -0.067 0.000 1.132 222 M CB -0.494 32.027 32.600 -0.132 0.000 1.386 222 M HN -0.026 nan 8.290 nan 0.000 0.432 223 K N 0.108 120.527 120.400 0.031 0.000 2.074 223 K HA -0.126 4.194 4.320 0.000 0.000 0.209 223 K C 2.023 178.639 176.600 0.026 0.000 1.048 223 K CA 1.395 57.708 56.287 0.044 0.000 0.926 223 K CB -0.197 32.346 32.500 0.071 0.000 0.713 223 K HN 0.329 nan 8.250 nan 0.000 0.444 224 M N 0.036 119.651 119.600 0.024 0.000 2.099 224 M HA -0.152 4.328 4.480 0.000 0.000 0.262 224 M C 2.247 178.550 176.300 0.004 0.000 1.067 224 M CA 1.591 56.904 55.300 0.021 0.000 1.124 224 M CB -0.569 32.050 32.600 0.031 0.000 1.353 224 M HN 0.132 nan 8.290 nan 0.000 0.410 225 T N 0.885 115.429 114.554 -0.017 0.000 2.622 225 T HA -0.163 4.187 4.350 0.000 0.000 0.266 225 T C 1.825 176.506 174.700 -0.031 0.000 1.047 225 T CA 1.509 63.585 62.100 -0.041 0.000 1.159 225 T CB -0.192 68.618 68.868 -0.097 0.000 0.863 225 T HN 0.360 nan 8.240 nan 0.000 0.422 226 K N 0.665 121.047 120.400 -0.030 0.000 2.103 226 K HA -0.006 4.315 4.320 0.000 0.000 0.204 226 K C 2.483 179.080 176.600 -0.005 0.000 1.052 226 K CA 1.021 57.295 56.287 -0.021 0.000 0.945 226 K CB -0.053 32.435 32.500 -0.020 0.000 0.722 226 K HN 0.430 nan 8.250 nan 0.000 0.443 227 E N 0.217 120.419 120.200 0.004 0.000 2.106 227 E HA -0.125 4.225 4.350 0.000 0.000 0.192 227 E C 1.933 178.539 176.600 0.010 0.000 0.984 227 E CA 1.288 57.695 56.400 0.011 0.000 0.806 227 E CB -0.039 29.673 29.700 0.019 0.000 0.750 227 E HN 0.222 nan 8.360 nan 0.000 0.458 228 T N 1.380 115.938 114.554 0.007 0.000 2.652 228 T HA -0.195 4.155 4.350 0.000 0.000 0.267 228 T C 1.728 176.431 174.700 0.005 0.000 1.039 228 T CA 1.526 63.630 62.100 0.006 0.000 1.153 228 T CB -0.167 68.702 68.868 0.003 0.000 0.863 228 T HN 0.089 nan 8.240 nan 0.000 0.428 229 K N 0.706 121.106 120.400 -0.001 0.000 2.103 229 K HA -0.091 4.229 4.320 0.000 0.000 0.207 229 K C 2.372 178.977 176.600 0.007 0.000 1.048 229 K CA 1.147 57.433 56.287 -0.000 0.000 0.930 229 K CB -0.068 32.427 32.500 -0.008 0.000 0.716 229 K HN 0.239 nan 8.250 nan 0.000 0.444 230 K N 0.961 121.365 120.400 0.008 0.000 2.031 230 K HA -0.051 4.269 4.320 0.000 0.000 0.205 230 K C 2.022 178.633 176.600 0.019 0.000 1.049 230 K CA 1.005 57.299 56.287 0.012 0.000 0.939 230 K CB 0.015 32.520 32.500 0.008 0.000 0.717 230 K HN 0.000 nan 8.250 nan 0.000 0.438 231 I N 0.869 121.451 120.570 0.019 0.000 2.226 231 I HA -0.267 3.903 4.170 0.000 0.000 0.245 231 I C 2.295 178.440 176.117 0.046 0.000 1.100 231 I CA 1.328 62.645 61.300 0.027 0.000 1.374 231 I CB -0.040 37.975 38.000 0.025 0.000 1.057 231 I HN 0.226 nan 8.210 nan 0.000 0.413 232 M N -0.563 119.058 119.600 0.035 0.000 2.595 232 M HA -0.018 4.462 4.480 0.000 0.000 0.248 232 M C 0.078 176.403 176.300 0.041 0.000 1.119 232 M CA 0.562 55.883 55.300 0.035 0.000 1.079 232 M CB 0.001 32.610 32.600 0.015 0.000 1.472 232 M HN 0.079 nan 8.290 nan 0.000 0.501 233 E N 1.964 122.189 120.200 0.043 0.000 2.297 233 E HA -0.213 4.137 4.350 0.000 0.000 0.228 233 E C -0.638 175.976 176.600 0.025 0.000 1.213 233 E CA 0.355 56.780 56.400 0.043 0.000 0.712 233 E CB -0.896 28.849 29.700 0.074 0.000 1.202 233 E HN 0.308 nan 8.360 nan 0.000 0.376 234 D N -0.388 120.021 120.400 0.015 0.000 2.354 234 D HA 0.097 4.738 4.640 0.000 0.000 0.230 234 D C -0.145 176.156 176.300 0.001 0.000 1.361 234 D CA -0.475 53.529 54.000 0.007 0.000 0.992 234 D CB 0.814 41.617 40.800 0.004 0.000 1.409 234 D HN -0.064 nan 8.370 nan 0.000 0.573 235 D N 0.736 121.136 120.400 -0.001 0.000 2.348 235 D HA -0.098 4.543 4.640 0.000 0.000 0.216 235 D C 1.639 177.935 176.300 -0.008 0.000 0.970 235 D CA 0.635 54.631 54.000 -0.006 0.000 0.889 235 D CB 0.423 41.219 40.800 -0.007 0.000 0.912 235 D HN 0.415 nan 8.370 nan 0.000 0.524 236 S N -0.222 115.475 115.700 -0.005 0.000 2.603 236 S HA 0.048 4.518 4.470 0.000 0.000 0.220 236 S C 0.981 175.578 174.600 -0.005 0.000 0.967 236 S CA -0.294 57.903 58.200 -0.005 0.000 0.920 236 S CB -0.205 62.993 63.200 -0.002 0.000 0.773 236 S HN 0.095 nan 8.310 nan 0.000 0.529 237 I N 2.807 123.373 120.570 -0.006 0.000 2.379 237 I HA 0.310 4.480 4.170 0.000 0.000 0.290 237 I C 0.637 176.749 176.117 -0.009 0.000 1.063 237 I CA -0.487 60.809 61.300 -0.006 0.000 1.351 237 I CB 0.683 38.679 38.000 -0.007 0.000 1.410 237 I HN 0.224 nan 8.210 nan 0.000 0.505 238 A N 7.357 130.175 122.820 -0.004 0.000 2.404 238 A HA 0.534 4.854 4.320 0.000 0.000 0.273 238 A C -0.260 177.325 177.584 0.001 0.000 1.144 238 A CA -0.196 51.839 52.037 -0.003 0.000 0.806 238 A CB 0.206 19.211 19.000 0.008 0.000 1.080 238 A HN 0.514 nan 8.150 nan 0.000 0.509 239 V N 2.889 122.796 119.914 -0.012 0.000 2.525 239 V HA 0.542 4.662 4.120 0.000 0.000 0.299 239 V C -0.080 176.003 176.094 -0.019 0.000 1.034 239 V CA -0.356 61.941 62.300 -0.004 0.000 0.863 239 V CB 1.809 33.626 31.823 -0.011 0.000 0.999 239 V HN 0.875 nan 8.190 nan 0.000 0.423 240 S N 2.806 118.523 115.700 0.029 0.000 2.536 240 S HA 0.918 5.388 4.470 0.000 0.000 0.287 240 S C -0.345 174.330 174.600 0.126 0.000 1.101 240 S CA -0.422 57.818 58.200 0.066 0.000 0.950 240 S CB 2.019 65.294 63.200 0.125 0.000 1.056 240 S HN 1.128 nan 8.310 nan 0.000 0.481 241 A N 1.859 124.786 122.820 0.179 0.000 2.435 241 A HA 0.859 5.179 4.320 0.000 0.000 0.304 241 A C -0.715 176.960 177.584 0.151 0.000 1.064 241 A CA -0.712 51.409 52.037 0.140 0.000 0.727 241 A CB 1.528 20.585 19.000 0.095 0.000 1.284 241 A HN 0.575 nan 8.150 nan 0.000 0.415 242 T N 1.250 115.848 114.554 0.074 0.000 2.847 242 T HA 0.459 4.810 4.350 0.000 0.000 0.291 242 T C -0.895 173.793 174.700 -0.021 0.000 0.998 242 T CA -0.152 61.956 62.100 0.014 0.000 0.967 242 T CB 0.410 69.269 68.868 -0.014 0.000 0.954 242 T HN 0.677 nan 8.240 nan 0.000 0.441 243 C N 4.090 123.366 119.300 -0.039 0.000 2.281 243 C HA 0.744 5.204 4.460 0.000 0.000 0.323 243 C C 0.249 175.183 174.990 -0.093 0.000 1.270 243 C CA -0.870 58.109 59.018 -0.066 0.000 1.559 243 C CB -0.258 27.452 27.740 -0.050 0.000 2.239 243 C HN 0.680 nan 8.230 nan 0.000 0.488 244 V N 3.638 123.478 119.914 -0.124 0.000 2.555 244 V HA 0.547 4.667 4.120 0.000 0.000 0.302 244 V C -0.067 175.967 176.094 -0.099 0.000 1.038 244 V CA -0.673 61.555 62.300 -0.121 0.000 0.887 244 V CB 1.834 33.546 31.823 -0.185 0.000 0.991 244 V HN 0.758 nan 8.190 nan 0.000 0.434 245 R N 4.109 124.576 120.500 -0.055 0.000 2.254 245 R HA 0.685 5.025 4.340 0.000 0.000 0.318 245 R C -0.542 175.758 176.300 -0.000 0.000 1.031 245 R CA -0.195 55.889 56.100 -0.027 0.000 0.905 245 R CB 0.671 30.971 30.300 0.001 0.000 1.050 245 R HN 0.822 nan 8.270 nan 0.000 0.456 246 I N 0.522 121.106 120.570 0.024 0.000 3.067 246 I HA 0.672 4.842 4.170 0.000 0.000 0.312 246 I C -2.184 173.958 176.117 0.042 0.000 1.073 246 I CA -3.346 57.984 61.300 0.050 0.000 1.016 246 I CB 2.727 40.793 38.000 0.110 0.000 1.227 246 I HN 0.460 nan 8.210 nan 0.000 0.456 247 P HA 0.241 nan 4.420 nan 0.000 0.230 247 P C -0.914 176.388 177.300 0.004 0.000 1.791 247 P CA 0.098 63.182 63.100 -0.026 0.000 1.020 247 P CB -0.008 31.620 31.700 -0.120 0.000 1.977 248 V N 2.563 122.502 119.914 0.042 0.000 2.709 248 V HA 0.231 4.351 4.120 0.000 0.000 0.308 248 V C 1.313 177.446 176.094 0.065 0.000 1.062 248 V CA -0.486 61.853 62.300 0.065 0.000 0.901 248 V CB 2.434 34.322 31.823 0.109 0.000 1.003 248 V HN 0.201 nan 8.190 nan 0.000 0.425 249 L N 1.759 123.013 121.223 0.053 0.000 2.102 249 L HA 0.204 4.545 4.340 0.000 0.000 0.202 249 L C 0.803 177.710 176.870 0.062 0.000 1.076 249 L CA 1.120 55.988 54.840 0.047 0.000 0.761 249 L CB 0.133 42.210 42.059 0.028 0.000 0.921 249 L HN 0.600 nan 8.230 nan 0.000 0.444 250 S N -1.373 114.364 115.700 0.062 0.000 2.549 250 S HA 0.753 5.223 4.470 0.000 0.000 0.280 250 S C -1.017 173.625 174.600 0.069 0.000 1.109 250 S CA -0.202 58.029 58.200 0.051 0.000 0.905 250 S CB 2.124 65.340 63.200 0.027 0.000 1.081 250 S HN 0.349 nan 8.310 nan 0.000 0.477 251 A N 2.575 125.426 122.820 0.051 0.000 2.435 251 A HA 0.071 4.391 4.320 0.000 0.000 0.686 251 A C -1.104 176.596 177.584 0.192 0.000 0.138 251 A CA -0.575 51.507 52.037 0.075 0.000 0.025 251 A CB -1.474 17.579 19.000 0.088 0.000 3.974 251 A HN 0.762 nan 8.150 nan 0.000 0.548 252 H N 1.268 120.356 119.070 0.031 0.000 2.525 252 H HA 0.753 5.309 4.556 0.000 0.000 0.339 252 H C 0.630 175.918 175.328 -0.066 0.000 1.109 252 H CA 0.202 56.258 56.048 0.013 0.000 1.352 252 H CB 1.524 31.296 29.762 0.016 0.000 1.461 252 H HN 0.730 nan 8.280 nan 0.000 0.533 253 S N 1.892 117.583 115.700 -0.016 0.000 2.566 253 S HA 0.495 4.965 4.470 0.000 0.000 0.298 253 S C -0.483 173.866 174.600 -0.418 0.000 1.083 253 S CA -0.963 56.979 58.200 -0.431 0.000 0.978 253 S CB 1.765 64.589 63.200 -0.626 0.000 1.073 253 S HN 0.550 nan 8.310 nan 0.000 0.491 254 E N 0.855 120.631 120.200 -0.705 0.000 2.263 254 E HA 0.306 4.656 4.350 0.000 0.000 0.268 254 E C -1.357 175.158 176.600 -0.141 0.000 0.884 254 E CA -0.410 55.848 56.400 -0.237 0.000 0.766 254 E CB 1.979 31.627 29.700 -0.086 0.000 1.196 254 E HN 0.404 nan 8.360 nan 0.000 0.416 255 S N 2.514 118.390 115.700 0.292 0.000 2.405 255 S HA 0.235 4.705 4.470 0.000 0.000 0.291 255 S C -0.485 174.293 174.600 0.297 0.000 1.137 255 S CA -0.487 57.978 58.200 0.443 0.000 1.061 255 S CB 0.008 63.548 63.200 0.566 0.000 1.001 255 S HN 0.286 nan 8.310 nan 0.000 0.507 256 V N 7.223 127.287 119.914 0.250 0.000 2.357 256 V HA 0.360 4.480 4.120 0.000 0.000 0.284 256 V C -0.640 175.577 176.094 0.205 0.000 1.018 256 V CA -0.826 61.583 62.300 0.182 0.000 0.841 256 V CB 0.910 32.791 31.823 0.097 0.000 0.991 256 V HN 0.827 nan 8.190 nan 0.000 0.437 257 Y N 7.118 127.446 120.300 0.048 0.000 2.341 257 Y HA 0.771 5.321 4.550 0.000 0.000 0.337 257 Y C -0.150 175.700 175.900 -0.082 0.000 1.014 257 Y CA -0.971 57.073 58.100 -0.094 0.000 1.111 257 Y CB 1.361 39.749 38.460 -0.120 0.000 1.194 257 Y HN 0.687 nan 8.280 nan 0.000 0.462 258 I N 1.850 121.966 120.570 -0.757 0.000 2.785 258 I HA 0.673 4.843 4.170 0.000 0.000 0.302 258 I C -1.379 174.248 176.117 -0.816 0.000 1.069 258 I CA -1.055 59.882 61.300 -0.605 0.000 1.045 258 I CB 2.561 40.389 38.000 -0.287 0.000 1.236 258 I HN 0.555 nan 8.210 nan 0.000 0.429 259 E N 3.071 123.006 120.200 -0.441 0.000 2.165 259 E HA 0.355 4.705 4.350 0.000 0.000 0.266 259 E C -0.550 175.963 176.600 -0.144 0.000 0.889 259 E CA -0.706 55.530 56.400 -0.274 0.000 0.756 259 E CB 1.955 31.573 29.700 -0.136 0.000 1.131 259 E HN 0.814 nan 8.360 nan 0.000 0.411 260 T N 0.134 114.616 114.554 -0.119 0.000 2.754 260 T HA 0.233 4.583 4.350 0.000 0.000 0.286 260 T C 0.948 175.648 174.700 0.001 0.000 0.997 260 T CA -0.462 61.616 62.100 -0.036 0.000 0.982 260 T CB 1.264 70.118 68.868 -0.024 0.000 1.027 260 T HN 0.336 nan 8.240 nan 0.000 0.529 261 K N -0.250 120.180 120.400 0.051 0.000 2.202 261 K HA 0.135 4.455 4.320 0.000 0.000 0.201 261 K C 0.513 177.151 176.600 0.063 0.000 1.051 261 K CA 0.562 56.877 56.287 0.047 0.000 0.977 261 K CB 0.273 32.801 32.500 0.046 0.000 0.792 261 K HN 0.580 nan 8.250 nan 0.000 0.469 262 E N 1.226 121.497 120.200 0.118 0.000 2.227 262 E HA 0.193 4.543 4.350 0.000 0.000 0.268 262 E C -0.631 176.014 176.600 0.074 0.000 0.907 262 E CA -0.656 55.822 56.400 0.130 0.000 0.786 262 E CB 2.491 32.323 29.700 0.220 0.000 1.191 262 E HN -0.220 nan 8.360 nan 0.000 0.411 263 V N 1.428 121.348 119.914 0.011 0.000 2.694 263 V HA 0.101 4.221 4.120 0.000 0.000 0.306 263 V C 0.277 176.212 176.094 -0.266 0.000 1.054 263 V CA 0.474 62.714 62.300 -0.100 0.000 1.161 263 V CB 0.555 32.341 31.823 -0.062 0.000 0.916 263 V HN 0.724 nan 8.190 nan 0.000 0.490 264 A N 7.495 129.983 122.820 -0.552 0.000 2.483 264 A HA 0.715 5.035 4.320 0.000 0.000 0.308 264 A C -2.510 174.635 177.584 -0.732 0.000 1.291 264 A CA -1.689 49.604 52.037 -1.241 0.000 0.774 264 A CB 0.696 18.618 19.000 -1.795 0.000 1.134 264 A HN 0.679 nan 8.150 nan 0.000 0.471 265 P HA -0.004 nan 4.420 nan 0.000 0.262 265 P C 1.129 178.297 177.300 -0.220 0.000 1.182 265 P CA -0.229 62.747 63.100 -0.207 0.000 0.761 265 P CB 0.482 32.145 31.700 -0.062 0.000 0.795 266 I N 2.628 123.110 120.570 -0.146 0.000 2.151 266 I HA -0.211 3.959 4.170 0.000 0.000 0.243 266 I C 1.874 177.961 176.117 -0.049 0.000 1.080 266 I CA 1.792 63.028 61.300 -0.107 0.000 1.339 266 I CB -1.136 36.832 38.000 -0.053 0.000 1.039 266 I HN 0.452 nan 8.210 nan 0.000 0.409 267 E N 0.676 120.868 120.200 -0.013 0.000 2.204 267 E HA -0.196 4.154 4.350 0.000 0.000 0.195 267 E C 2.024 178.661 176.600 0.062 0.000 0.990 267 E CA 0.815 57.233 56.400 0.029 0.000 0.821 267 E CB -0.211 29.510 29.700 0.035 0.000 0.750 267 E HN 0.597 nan 8.360 nan 0.000 0.477 268 E N 0.329 120.570 120.200 0.068 0.000 2.152 268 E HA -0.078 4.272 4.350 0.000 0.000 0.192 268 E C 2.126 178.886 176.600 0.267 0.000 0.983 268 E CA 0.597 57.116 56.400 0.198 0.000 0.818 268 E CB 0.188 30.081 29.700 0.322 0.000 0.758 268 E HN 0.022 nan 8.360 nan 0.000 0.467 269 V N 1.548 121.478 119.914 0.027 0.000 2.358 269 V HA -0.242 3.878 4.120 0.000 0.000 0.246 269 V C 2.024 178.180 176.094 0.103 0.000 1.047 269 V CA 1.654 63.964 62.300 0.017 0.000 1.035 269 V CB -0.329 31.381 31.823 -0.189 0.000 0.658 269 V HN 0.172 nan 8.190 nan 0.000 0.452 270 K N 0.562 121.008 120.400 0.077 0.000 2.057 270 K HA -0.111 4.209 4.320 0.000 0.000 0.207 270 K C 2.319 178.988 176.600 0.114 0.000 1.049 270 K CA 1.504 57.846 56.287 0.092 0.000 0.931 270 K CB -0.432 32.114 32.500 0.077 0.000 0.714 270 K HN 0.462 nan 8.250 nan 0.000 0.440 271 A N 1.545 124.440 122.820 0.125 0.000 1.898 271 A HA -0.093 4.227 4.320 0.000 0.000 0.216 271 A C 2.376 180.048 177.584 0.147 0.000 1.181 271 A CA 1.774 53.887 52.037 0.127 0.000 0.620 271 A CB -0.648 18.426 19.000 0.124 0.000 0.819 271 A HN 0.329 nan 8.150 nan 0.000 0.442 272 A N 0.005 122.941 122.820 0.194 0.000 1.873 272 A HA -0.057 4.263 4.320 0.000 0.000 0.215 272 A C 2.135 179.822 177.584 0.172 0.000 1.186 272 A CA 1.485 53.635 52.037 0.189 0.000 0.616 272 A CB -0.592 18.573 19.000 0.274 0.000 0.823 272 A HN 0.482 nan 8.150 nan 0.000 0.442 273 I N -0.206 120.456 120.570 0.154 0.000 2.179 273 I HA -0.287 3.883 4.170 0.000 0.000 0.242 273 I C 3.003 179.219 176.117 0.164 0.000 1.088 273 I CA 1.083 62.464 61.300 0.135 0.000 1.357 273 I CB -0.431 37.631 38.000 0.103 0.000 1.051 273 I HN 0.361 nan 8.210 nan 0.000 0.409 274 A N 0.696 123.600 122.820 0.140 0.000 1.948 274 A HA -0.191 4.129 4.320 0.000 0.000 0.220 274 A C 2.305 179.963 177.584 0.123 0.000 1.177 274 A CA 2.082 54.193 52.037 0.123 0.000 0.636 274 A CB -0.697 18.366 19.000 0.106 0.000 0.815 274 A HN 0.480 nan 8.150 nan 0.000 0.449 275 A N -2.406 120.498 122.820 0.140 0.000 2.275 275 A HA 0.446 4.766 4.320 0.000 0.000 0.212 275 A C 0.393 178.065 177.584 0.147 0.000 1.201 275 A CA -0.351 51.757 52.037 0.118 0.000 0.843 275 A CB -0.325 18.735 19.000 0.100 0.000 0.873 275 A HN 0.385 nan 8.150 nan 0.000 0.492 276 F N 1.345 121.313 119.950 0.029 0.000 2.410 276 F HA 0.480 5.007 4.527 0.000 0.000 0.348 276 F C -2.450 173.361 175.800 0.018 0.000 1.106 276 F CA -2.802 55.212 58.000 0.022 0.000 1.163 276 F CB 1.025 40.041 39.000 0.026 0.000 1.129 276 F HN -0.062 nan 8.300 nan 0.000 0.516 277 P HA 0.253 nan 4.420 nan 0.000 0.267 277 P C 0.342 177.541 177.300 -0.168 0.000 1.205 277 P CA 0.922 63.843 63.100 -0.299 0.000 0.765 277 P CB 0.745 32.228 31.700 -0.361 0.000 0.828 278 G N 1.964 110.749 108.800 -0.026 0.000 2.234 278 G HA2 -0.103 3.857 3.960 0.000 0.000 0.235 278 G HA3 -0.103 3.857 3.960 0.000 0.000 0.235 278 G C 0.218 175.126 174.900 0.013 0.000 0.997 278 G CA -0.017 45.104 45.100 0.036 0.000 0.623 278 G HN 0.866 nan 8.290 nan 0.000 0.514 279 A N 0.001 122.860 122.820 0.065 0.000 2.318 279 A HA 0.810 5.130 4.320 0.000 0.000 0.324 279 A C -0.387 177.205 177.584 0.013 0.000 1.170 279 A CA -0.274 51.792 52.037 0.048 0.000 0.810 279 A CB 2.076 21.184 19.000 0.181 0.000 1.198 279 A HN 1.110 nan 8.150 nan 0.000 0.484 280 V N 3.715 123.600 119.914 -0.050 0.000 2.378 280 V HA 0.242 4.362 4.120 0.000 0.000 0.288 280 V C -0.263 175.925 176.094 0.157 0.000 1.016 280 V CA -0.535 61.796 62.300 0.052 0.000 0.840 280 V CB 1.296 33.162 31.823 0.071 0.000 0.994 280 V HN 0.843 nan 8.190 nan 0.000 0.431 281 L N 5.387 126.699 121.223 0.149 0.000 2.500 281 L HA 0.248 4.588 4.340 0.000 0.000 0.272 281 L C 0.380 177.359 176.870 0.183 0.000 1.149 281 L CA 1.015 55.950 54.840 0.158 0.000 0.897 281 L CB -0.007 42.127 42.059 0.126 0.000 1.178 281 L HN 0.692 nan 8.230 nan 0.000 0.473 282 E N 4.129 124.455 120.200 0.210 0.000 2.489 282 E HA 0.260 4.610 4.350 0.000 0.000 0.232 282 E C -1.319 175.380 176.600 0.165 0.000 0.990 282 E CA -0.204 56.303 56.400 0.178 0.000 0.768 282 E CB 0.675 30.489 29.700 0.190 0.000 1.270 282 E HN 0.435 nan 8.360 nan 0.000 0.423 283 D N 2.446 122.924 120.400 0.129 0.000 2.337 283 D HA 0.131 4.772 4.640 0.000 0.000 0.238 283 D C -1.753 174.606 176.300 0.099 0.000 1.331 283 D CA -0.349 53.730 54.000 0.130 0.000 0.967 283 D CB 0.838 41.718 40.800 0.132 0.000 1.382 283 D HN 0.226 nan 8.370 nan 0.000 0.549 284 D N 2.942 123.393 120.400 0.085 0.000 2.527 284 D HA 0.046 4.687 4.640 0.000 0.000 0.242 284 D C 1.398 177.729 176.300 0.052 0.000 1.285 284 D CA -0.448 53.601 54.000 0.082 0.000 0.886 284 D CB 0.931 41.803 40.800 0.121 0.000 1.402 284 D HN 0.088 nan 8.370 nan 0.000 0.528 285 V N 1.182 121.125 119.914 0.048 0.000 2.759 285 V HA -0.002 4.118 4.120 0.000 0.000 0.256 285 V C 2.108 178.185 176.094 -0.028 0.000 1.080 285 V CA 1.649 63.978 62.300 0.048 0.000 1.101 285 V CB -0.844 31.014 31.823 0.058 0.000 0.698 285 V HN 0.394 nan 8.190 nan 0.000 0.477 286 A N 0.117 122.873 122.820 -0.108 0.000 2.015 286 A HA -0.117 4.203 4.320 0.000 0.000 0.219 286 A C 1.696 178.997 177.584 -0.472 0.000 1.163 286 A CA 1.755 53.623 52.037 -0.281 0.000 0.646 286 A CB -0.803 17.983 19.000 -0.356 0.000 0.806 286 A HN 0.819 nan 8.150 nan 0.000 0.448 287 H N -1.145 117.909 119.070 -0.025 0.000 2.475 287 H HA 0.339 4.896 4.556 0.000 0.000 0.276 287 H C -0.396 174.871 175.328 -0.101 0.000 1.126 287 H CA -0.209 55.809 56.048 -0.050 0.000 1.023 287 H CB 0.040 29.773 29.762 -0.048 0.000 1.669 287 H HN 0.535 nan 8.280 nan 0.000 0.573 288 Q N 0.987 120.760 119.800 -0.045 0.000 2.423 288 Q HA -0.167 4.173 4.340 0.000 0.000 0.332 288 Q C -0.689 174.993 176.000 -0.529 0.000 1.355 288 Q CA 0.285 56.003 55.803 -0.142 0.000 0.947 288 Q CB -0.951 27.741 28.738 -0.076 0.000 1.189 288 Q HN 0.503 nan 8.270 nan 0.000 0.418 289 I N 1.579 121.952 120.570 -0.329 0.000 2.336 289 I HA 0.437 4.608 4.170 0.000 0.000 0.292 289 I C 0.041 176.010 176.117 -0.246 0.000 0.991 289 I CA -0.430 60.652 61.300 -0.363 0.000 1.227 289 I CB 0.198 38.137 38.000 -0.102 0.000 1.366 289 I HN 0.174 nan 8.210 nan 0.000 0.466 290 Y N 4.425 124.756 120.300 0.052 0.000 2.641 290 Y HA 0.593 5.143 4.550 0.000 0.000 0.333 290 Y C -3.134 172.848 175.900 0.137 0.000 1.174 290 Y CA -3.366 54.793 58.100 0.098 0.000 1.057 290 Y CB 0.176 38.659 38.460 0.039 0.000 1.322 290 Y HN 0.285 nan 8.280 nan 0.000 0.457 291 P HA 0.197 nan 4.420 nan 0.000 0.266 291 P C -1.234 176.343 177.300 0.461 0.000 1.195 291 P CA 0.169 63.491 63.100 0.371 0.000 0.768 291 P CB 0.512 32.442 31.700 0.383 0.000 0.838 292 Q N 1.249 121.187 119.800 0.229 0.000 2.305 292 Q HA 0.493 4.833 4.340 0.000 0.000 0.271 292 Q C 0.695 176.769 176.000 0.125 0.000 1.046 292 Q CA -0.778 55.164 55.803 0.231 0.000 0.798 292 Q CB 2.253 31.088 28.738 0.162 0.000 1.286 292 Q HN 0.361 nan 8.270 nan 0.000 0.435 293 A N 3.190 126.105 122.820 0.157 0.000 1.869 293 A HA -0.248 4.072 4.320 0.000 0.000 0.218 293 A C 1.811 179.436 177.584 0.068 0.000 1.203 293 A CA 2.448 54.552 52.037 0.111 0.000 0.638 293 A CB -1.032 18.045 19.000 0.128 0.000 0.831 293 A HN 0.902 nan 8.150 nan 0.000 0.450 294 I N -3.156 117.450 120.570 0.059 0.000 2.530 294 I HA -0.192 3.978 4.170 0.000 0.000 0.257 294 I C 1.348 177.463 176.117 -0.005 0.000 1.179 294 I CA 2.104 63.422 61.300 0.030 0.000 1.440 294 I CB -0.471 37.548 38.000 0.031 0.000 1.087 294 I HN 0.133 nan 8.210 nan 0.000 0.440 295 N N 1.373 120.050 118.700 -0.038 0.000 2.373 295 N HA 0.179 4.919 4.740 0.000 0.000 0.181 295 N C 1.767 177.172 175.510 -0.175 0.000 1.082 295 N CA 1.069 54.048 53.050 -0.118 0.000 0.885 295 N CB 0.483 38.862 38.487 -0.179 0.000 0.977 295 N HN 0.552 nan 8.380 nan 0.000 0.462 296 A N 0.252 123.021 122.820 -0.085 0.000 2.030 296 A HA 0.135 4.455 4.320 0.000 0.000 0.215 296 A C 0.922 178.579 177.584 0.123 0.000 1.164 296 A CA 0.016 52.090 52.037 0.062 0.000 0.697 296 A CB -0.048 19.066 19.000 0.190 0.000 0.827 296 A HN -0.010 nan 8.150 nan 0.000 0.457 297 V N 0.576 120.526 119.914 0.059 0.000 2.644 297 V HA 0.341 4.461 4.120 0.000 0.000 0.305 297 V C 1.700 177.815 176.094 0.036 0.000 1.053 297 V CA 1.459 63.786 62.300 0.045 0.000 1.186 297 V CB -0.050 31.791 31.823 0.029 0.000 0.895 297 V HN 1.147 nan 8.190 nan 0.000 0.490 298 G N 3.785 112.603 108.800 0.029 0.000 2.205 298 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 298 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 298 G C 0.443 175.348 174.900 0.008 0.000 0.980 298 G CA 0.349 45.454 45.100 0.009 0.000 0.632 298 G HN 1.047 nan 8.290 nan 0.000 0.533 299 S N -0.677 115.060 115.700 0.063 0.000 2.525 299 S HA 0.642 5.112 4.470 0.000 0.000 0.290 299 S C 1.415 176.013 174.600 -0.003 0.000 1.152 299 S CA -0.270 57.974 58.200 0.074 0.000 1.072 299 S CB 1.108 64.481 63.200 0.288 0.000 1.027 299 S HN 0.353 nan 8.310 nan 0.000 0.500 300 R N 1.622 122.030 120.500 -0.153 0.000 2.299 300 R HA 0.126 4.466 4.340 0.000 0.000 0.197 300 R C -0.272 175.959 176.300 -0.115 0.000 0.971 300 R CA 0.278 56.221 56.100 -0.262 0.000 1.030 300 R CB 0.021 29.838 30.300 -0.804 0.000 0.932 300 R HN 0.578 nan 8.270 nan 0.000 0.477 301 D N 0.367 120.657 120.400 -0.184 0.000 2.329 301 D HA 0.094 4.734 4.640 0.000 0.000 0.246 301 D C -0.214 175.759 176.300 -0.545 0.000 1.111 301 D CA 0.430 54.195 54.000 -0.392 0.000 0.941 301 D CB 1.365 41.804 40.800 -0.600 0.000 1.169 301 D HN -0.168 nan 8.370 nan 0.000 0.441 302 T N 1.608 115.877 114.554 -0.475 0.000 2.758 302 T HA 0.388 4.738 4.350 0.000 0.000 0.285 302 T C -0.305 174.120 174.700 -0.460 0.000 0.981 302 T CA -0.430 61.466 62.100 -0.339 0.000 0.965 302 T CB 0.086 68.903 68.868 -0.085 0.000 0.927 302 T HN 0.051 nan 8.240 nan 0.000 0.448 303 F N 2.295 122.276 119.950 0.052 0.000 2.420 303 F HA 0.623 5.151 4.527 0.000 0.000 0.342 303 F C 0.106 175.946 175.800 0.067 0.000 1.113 303 F CA -0.973 57.066 58.000 0.066 0.000 1.059 303 F CB 1.240 40.284 39.000 0.073 0.000 1.128 303 F HN 0.156 nan 8.300 nan 0.000 0.475 304 V N 2.093 122.163 119.914 0.260 0.000 2.638 304 V HA 0.941 5.061 4.120 0.000 0.000 0.306 304 V C -0.024 176.209 176.094 0.233 0.000 1.052 304 V CA -0.558 61.861 62.300 0.199 0.000 0.885 304 V CB 1.218 33.120 31.823 0.131 0.000 0.999 304 V HN 1.016 nan 8.190 nan 0.000 0.424 305 G N 2.282 111.243 108.800 0.269 0.000 2.753 305 G HA2 0.562 4.522 3.960 0.000 0.000 0.303 305 G HA3 0.562 4.522 3.960 0.000 0.000 0.303 305 G C -0.347 174.713 174.900 0.266 0.000 1.242 305 G CA -0.738 44.521 45.100 0.264 0.000 0.810 305 G HN 0.411 nan 8.290 nan 0.000 0.515 306 R N -1.180 119.453 120.500 0.222 0.000 3.722 306 R HA -0.170 4.170 4.340 0.000 0.000 0.284 306 R C 0.283 176.665 176.300 0.137 0.000 1.165 306 R CA 0.675 56.861 56.100 0.144 0.000 0.779 306 R CB -2.309 28.039 30.300 0.080 0.000 1.179 306 R HN 0.544 nan 8.270 nan 0.000 0.491 307 I N 2.329 122.978 120.570 0.132 0.000 2.533 307 I HA 0.056 4.226 4.170 0.000 0.000 0.284 307 I C 1.175 177.340 176.117 0.080 0.000 1.109 307 I CA 0.501 61.865 61.300 0.106 0.000 1.412 307 I CB 0.361 38.408 38.000 0.079 0.000 1.396 307 I HN 0.092 nan 8.210 nan 0.000 0.543 308 R N 5.644 126.198 120.500 0.091 0.000 2.579 308 R HA 0.359 4.699 4.340 0.000 0.000 0.260 308 R C -1.441 174.927 176.300 0.113 0.000 1.103 308 R CA -1.171 54.977 56.100 0.081 0.000 0.942 308 R CB 1.199 31.543 30.300 0.073 0.000 1.251 308 R HN 0.568 nan 8.270 nan 0.000 0.450 309 K N 1.636 122.076 120.400 0.066 0.000 2.380 309 K HA 0.047 4.367 4.320 0.000 0.000 0.267 309 K C -0.520 176.189 176.600 0.182 0.000 0.990 309 K CA -0.235 56.093 56.287 0.069 0.000 0.946 309 K CB 0.574 33.082 32.500 0.013 0.000 0.937 309 K HN 0.608 nan 8.250 nan 0.000 0.491 310 D N 1.205 121.741 120.400 0.226 0.000 2.400 310 D HA -0.052 4.588 4.640 0.000 0.000 0.238 310 D C 0.782 177.188 176.300 0.177 0.000 1.157 310 D CA -0.083 54.120 54.000 0.339 0.000 0.889 310 D CB 0.592 41.600 40.800 0.346 0.000 1.199 310 D HN 0.557 nan 8.370 nan 0.000 0.436 311 L N 1.552 122.861 121.223 0.144 0.000 2.478 311 L HA 0.035 4.375 4.340 0.000 0.000 0.223 311 L C 0.880 177.785 176.870 0.058 0.000 1.140 311 L CA 0.707 55.588 54.840 0.069 0.000 0.842 311 L CB -0.150 41.929 42.059 0.034 0.000 0.953 311 L HN 0.516 nan 8.230 nan 0.000 0.452 312 D N -0.838 119.607 120.400 0.076 0.000 2.409 312 D HA 0.139 4.779 4.640 0.000 0.000 0.301 312 D C 0.751 177.087 176.300 0.059 0.000 1.095 312 D CA 0.201 54.233 54.000 0.054 0.000 0.929 312 D CB 0.525 41.350 40.800 0.042 0.000 1.623 312 D HN 0.067 nan 8.370 nan 0.000 0.506 313 A N 2.298 125.171 122.820 0.089 0.000 2.395 313 A HA 0.074 4.394 4.320 0.000 0.000 0.286 313 A C 1.271 178.887 177.584 0.053 0.000 1.193 313 A CA -0.037 52.051 52.037 0.085 0.000 0.852 313 A CB 0.565 19.655 19.000 0.151 0.000 1.118 313 A HN 0.041 nan 8.150 nan 0.000 0.524 314 E N 2.156 122.372 120.200 0.027 0.000 2.136 314 E HA -0.250 4.100 4.350 0.000 0.000 0.208 314 E C 0.793 177.378 176.600 -0.025 0.000 1.035 314 E CA 1.955 58.356 56.400 0.002 0.000 0.838 314 E CB 0.061 29.762 29.700 0.002 0.000 0.748 314 E HN 0.763 nan 8.360 nan 0.000 0.459 315 K N -0.633 119.749 120.400 -0.030 0.000 2.397 315 K HA 0.166 4.486 4.320 0.000 0.000 0.202 315 K C 0.257 176.781 176.600 -0.128 0.000 1.022 315 K CA -0.040 56.201 56.287 -0.076 0.000 1.141 315 K CB 1.264 33.731 32.500 -0.054 0.000 0.857 315 K HN -0.022 nan 8.250 nan 0.000 0.514 316 G N 1.203 109.946 108.800 -0.095 0.000 2.348 316 G HA2 0.587 4.547 3.960 0.000 0.000 0.312 316 G HA3 0.587 4.547 3.960 0.000 0.000 0.312 316 G C -0.634 174.144 174.900 -0.202 0.000 1.126 316 G CA -0.448 44.527 45.100 -0.208 0.000 0.865 316 G HN 0.057 nan 8.290 nan 0.000 0.474 317 I N 1.671 121.990 120.570 -0.417 0.000 2.569 317 I HA 0.306 4.477 4.170 0.000 0.000 0.290 317 I C -0.558 175.396 176.117 -0.272 0.000 1.088 317 I CA -0.915 60.247 61.300 -0.230 0.000 1.047 317 I CB 2.380 40.266 38.000 -0.190 0.000 1.237 317 I HN 0.434 nan 8.210 nan 0.000 0.421 318 H N 6.792 125.912 119.070 0.084 0.000 2.502 318 H HA 0.807 5.364 4.556 0.000 0.000 0.338 318 H C -0.487 174.907 175.328 0.110 0.000 1.155 318 H CA -0.563 55.578 56.048 0.155 0.000 1.237 318 H CB 2.182 32.057 29.762 0.187 0.000 1.534 318 H HN 0.581 nan 8.280 nan 0.000 0.523 319 M N 0.306 120.067 119.600 0.269 0.000 2.949 319 M HA 0.317 4.797 4.480 0.000 0.000 0.270 319 M C -2.102 174.394 176.300 0.327 0.000 1.221 319 M CA -0.981 54.462 55.300 0.238 0.000 0.818 319 M CB 3.393 36.084 32.600 0.152 0.000 1.635 319 M HN 0.585 nan 8.290 nan 0.000 0.492 320 W N 2.542 123.886 121.300 0.072 0.000 2.554 320 W HA 0.704 5.364 4.660 0.000 0.000 0.324 320 W C -2.592 173.975 176.519 0.080 0.000 1.018 320 W CA -0.684 56.690 57.345 0.049 0.000 1.243 320 W CB 1.808 31.268 29.460 0.000 0.000 1.345 320 W HN 0.592 nan 8.180 nan 0.000 0.441 321 V N 6.797 126.541 119.914 -0.283 0.000 2.448 321 V HA 0.483 4.604 4.120 0.000 0.000 0.295 321 V C -0.329 175.552 176.094 -0.355 0.000 1.025 321 V CA -0.770 61.413 62.300 -0.196 0.000 0.859 321 V CB 1.430 33.203 31.823 -0.084 0.000 0.988 321 V HN 0.292 nan 8.190 nan 0.000 0.431 322 V N 3.305 123.131 119.914 -0.147 0.000 2.656 322 V HA 0.771 4.891 4.120 0.000 0.000 0.307 322 V C -0.213 175.951 176.094 0.116 0.000 1.051 322 V CA -0.211 62.051 62.300 -0.063 0.000 0.893 322 V CB 2.103 33.925 31.823 -0.002 0.000 0.999 322 V HN 0.880 nan 8.190 nan 0.000 0.426 323 S N 1.512 117.267 115.700 0.091 0.000 2.556 323 S HA 0.370 4.840 4.470 0.000 0.000 0.271 323 S C -1.452 173.194 174.600 0.077 0.000 1.135 323 S CA -0.600 57.668 58.200 0.113 0.000 0.858 323 S CB 1.836 65.068 63.200 0.053 0.000 1.114 323 S HN 0.896 nan 8.310 nan 0.000 0.468 324 D N 2.385 122.837 120.400 0.086 0.000 2.363 324 D HA 0.049 4.689 4.640 0.000 0.000 0.263 324 D C 1.432 177.712 176.300 -0.032 0.000 1.258 324 D CA 0.041 54.060 54.000 0.032 0.000 0.907 324 D CB 0.401 41.233 40.800 0.054 0.000 1.107 324 D HN 0.644 nan 8.370 nan 0.000 0.495 325 N N 4.289 122.893 118.700 -0.160 0.000 2.443 325 N HA -0.175 4.565 4.740 0.000 0.000 0.184 325 N C 1.565 176.989 175.510 -0.143 0.000 1.037 325 N CA 0.590 53.458 53.050 -0.305 0.000 0.896 325 N CB -0.025 37.939 38.487 -0.871 0.000 0.959 325 N HN 0.487 nan 8.380 nan 0.000 0.442 326 L N -0.270 120.912 121.223 -0.068 0.000 2.416 326 L HA 0.191 4.532 4.340 0.000 0.000 0.216 326 L C 1.976 178.872 176.870 0.044 0.000 1.098 326 L CA 0.156 54.990 54.840 -0.010 0.000 0.840 326 L CB 0.005 42.063 42.059 -0.002 0.000 0.981 326 L HN 0.076 nan 8.230 nan 0.000 0.462 327 L N -0.924 120.338 121.223 0.065 0.000 2.814 327 L HA 0.076 4.417 4.340 0.000 0.000 0.182 327 L C 2.254 179.262 176.870 0.229 0.000 1.386 327 L CA 0.028 54.957 54.840 0.147 0.000 1.190 327 L CB -0.607 41.512 42.059 0.099 0.000 1.399 327 L HN -0.097 nan 8.230 nan 0.000 0.685 328 K N 1.198 121.742 120.400 0.239 0.000 2.113 328 K HA -0.143 4.177 4.320 0.000 0.000 0.208 328 K C 1.723 178.386 176.600 0.104 0.000 1.047 328 K CA 1.734 58.162 56.287 0.234 0.000 0.928 328 K CB -0.994 31.622 32.500 0.193 0.000 0.716 328 K HN 0.438 nan 8.250 nan 0.000 0.446 329 G N -1.652 107.182 108.800 0.057 0.000 2.559 329 G HA2 0.080 4.040 3.960 0.000 0.000 0.216 329 G HA3 0.080 4.040 3.960 0.000 0.000 0.216 329 G C 0.853 175.766 174.900 0.023 0.000 1.126 329 G CA 1.078 46.189 45.100 0.017 0.000 0.778 329 G HN 0.533 nan 8.290 nan 0.000 0.543 330 A N -0.598 122.247 122.820 0.042 0.000 1.567 330 A HA 0.714 5.034 4.320 0.000 0.000 0.151 330 A C 2.133 179.752 177.584 0.057 0.000 1.545 330 A CA 1.128 53.190 52.037 0.041 0.000 2.268 330 A CB -1.003 18.017 19.000 0.034 0.000 2.334 330 A HN 0.730 nan 8.150 nan 0.000 1.256 331 A N -0.967 121.904 122.820 0.085 0.000 1.908 331 A HA -0.146 4.174 4.320 0.000 0.000 0.218 331 A C 2.097 179.783 177.584 0.170 0.000 1.181 331 A CA 1.830 53.934 52.037 0.112 0.000 0.627 331 A CB -1.053 18.017 19.000 0.117 0.000 0.818 331 A HN 0.956 nan 8.150 nan 0.000 0.445 332 W N 0.643 121.952 121.300 0.014 0.000 2.409 332 W HA -0.180 4.480 4.660 0.000 0.000 0.299 332 W C 1.835 178.363 176.519 0.015 0.000 1.203 332 W CA 1.462 58.816 57.345 0.015 0.000 1.298 332 W CB -0.245 29.220 29.460 0.009 0.000 1.127 332 W HN 0.494 nan 8.180 nan 0.000 0.528 333 N N 0.454 119.032 118.700 -0.203 0.000 2.104 333 N HA -0.184 4.556 4.740 0.000 0.000 0.190 333 N C 1.862 177.209 175.510 -0.271 0.000 1.024 333 N CA 2.653 55.516 53.050 -0.312 0.000 0.853 333 N CB -0.532 37.885 38.487 -0.117 0.000 1.008 333 N HN -0.092 nan 8.380 nan 0.000 0.424 334 S N -0.976 114.642 115.700 -0.138 0.000 2.368 334 S HA -0.059 4.412 4.470 0.000 0.000 0.225 334 S C 1.966 176.492 174.600 -0.124 0.000 1.030 334 S CA 0.924 59.067 58.200 -0.095 0.000 0.999 334 S CB -0.213 62.978 63.200 -0.016 0.000 0.844 334 S HN 0.176 nan 8.310 nan 0.000 0.459 335 V N 1.447 121.284 119.914 -0.130 0.000 2.453 335 V HA -0.125 3.995 4.120 0.000 0.000 0.247 335 V C 2.470 178.402 176.094 -0.270 0.000 1.048 335 V CA 1.391 63.637 62.300 -0.090 0.000 1.049 335 V CB -0.575 31.316 31.823 0.115 0.000 0.672 335 V HN 0.442 nan 8.190 nan 0.000 0.457 336 Q N -0.362 119.049 119.800 -0.648 0.000 2.124 336 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 336 Q C 2.244 178.048 176.000 -0.327 0.000 0.977 336 Q CA 1.813 57.200 55.803 -0.695 0.000 0.850 336 Q CB -0.125 27.998 28.738 -1.025 0.000 0.901 336 Q HN 0.607 nan 8.270 nan 0.000 0.429 337 I N 0.009 120.422 120.570 -0.262 0.000 2.202 337 I HA -0.271 3.900 4.170 0.000 0.000 0.242 337 I C 2.365 178.406 176.117 -0.125 0.000 1.091 337 I CA 0.909 62.109 61.300 -0.166 0.000 1.368 337 I CB -0.394 37.518 38.000 -0.146 0.000 1.058 337 I HN 0.222 nan 8.210 nan 0.000 0.410 338 A N 0.524 123.275 122.820 -0.114 0.000 1.908 338 A HA -0.249 4.071 4.320 0.000 0.000 0.218 338 A C 2.191 179.764 177.584 -0.018 0.000 1.181 338 A CA 1.840 53.829 52.037 -0.080 0.000 0.627 338 A CB -0.635 18.330 19.000 -0.058 0.000 0.818 338 A HN 0.457 nan 8.150 nan 0.000 0.445 339 E N -0.882 119.314 120.200 -0.006 0.000 2.110 339 E HA -0.125 4.225 4.350 0.000 0.000 0.193 339 E C 2.038 178.684 176.600 0.076 0.000 0.988 339 E CA 1.569 58.016 56.400 0.078 0.000 0.804 339 E CB -0.310 29.424 29.700 0.056 0.000 0.745 339 E HN 0.646 nan 8.360 nan 0.000 0.458 340 T N 1.465 116.017 114.554 -0.005 0.000 2.867 340 T HA -0.087 4.263 4.350 0.000 0.000 0.268 340 T C 1.969 176.669 174.700 -0.001 0.000 1.057 340 T CA 0.693 62.786 62.100 -0.012 0.000 1.136 340 T CB -0.100 68.740 68.868 -0.047 0.000 0.874 340 T HN 0.067 nan 8.240 nan 0.000 0.466 341 L N 0.183 121.403 121.223 -0.006 0.000 2.027 341 L HA -0.071 4.269 4.340 0.000 0.000 0.206 341 L C 2.616 179.516 176.870 0.050 0.000 1.074 341 L CA 1.512 56.350 54.840 -0.003 0.000 0.745 341 L CB -0.616 41.400 42.059 -0.072 0.000 0.898 341 L HN 0.297 nan 8.230 nan 0.000 0.433 342 H N 0.475 119.551 119.070 0.010 0.000 2.319 342 H HA -0.200 4.356 4.556 0.000 0.000 0.299 342 H C 2.088 177.479 175.328 0.104 0.000 1.092 342 H CA 1.998 58.117 56.048 0.118 0.000 1.302 342 H CB 0.039 29.940 29.762 0.231 0.000 1.373 342 H HN 0.290 nan 8.280 nan 0.000 0.497 343 E N -0.090 120.029 120.200 -0.135 0.000 2.153 343 E HA -0.120 4.230 4.350 0.000 0.000 0.194 343 E C 1.698 178.228 176.600 -0.118 0.000 0.988 343 E CA 0.812 57.104 56.400 -0.180 0.000 0.811 343 E CB 0.075 29.747 29.700 -0.047 0.000 0.746 343 E HN 0.516 nan 8.360 nan 0.000 0.466 344 R N -0.657 119.809 120.500 -0.057 0.000 2.388 344 R HA 0.122 4.462 4.340 0.000 0.000 0.247 344 R C 0.736 177.029 176.300 -0.012 0.000 0.931 344 R CA 0.404 56.489 56.100 -0.026 0.000 1.082 344 R CB 0.820 31.119 30.300 -0.001 0.000 1.135 344 R HN 0.144 nan 8.270 nan 0.000 0.525 345 G N 1.327 110.114 108.800 -0.020 0.000 2.221 345 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 345 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 345 G C 0.351 175.284 174.900 0.054 0.000 1.041 345 G CA -0.018 45.093 45.100 0.019 0.000 0.807 345 G HN 0.340 nan 8.290 nan 0.000 0.502 346 L N -0.359 120.908 121.223 0.072 0.000 2.700 346 L HA 0.252 4.592 4.340 0.000 0.000 0.234 346 L C 0.821 177.794 176.870 0.171 0.000 1.156 346 L CA -0.162 54.759 54.840 0.134 0.000 0.946 346 L CB 0.876 43.040 42.059 0.174 0.000 1.216 346 L HN 0.115 nan 8.230 nan 0.000 0.493 347 V N 2.920 122.883 119.914 0.082 0.000 2.221 347 V HA 0.324 4.445 4.120 0.000 0.000 0.258 347 V C 0.141 176.270 176.094 0.058 0.000 1.179 347 V CA -0.349 61.949 62.300 -0.004 0.000 1.022 347 V CB -0.334 31.366 31.823 -0.205 0.000 1.228 347 V HN 0.389 nan 8.190 nan 0.000 0.487 348 R N 3.660 124.208 120.500 0.081 0.000 2.734 348 R HA 0.635 4.975 4.340 0.000 0.000 0.271 348 R C -3.514 172.830 176.300 0.072 0.000 1.021 348 R CA -2.034 54.109 56.100 0.073 0.000 0.893 348 R CB 0.825 31.162 30.300 0.062 0.000 1.244 348 R HN 0.169 nan 8.270 nan 0.000 0.464 349 P HA 0.185 nan 4.420 nan 0.000 0.269 349 P C -0.652 176.666 177.300 0.030 0.000 1.215 349 P CA 0.016 63.143 63.100 0.045 0.000 0.780 349 P CB 0.434 32.157 31.700 0.037 0.000 0.898 350 T N 1.480 116.050 114.554 0.027 0.000 2.749 350 T HA 0.368 4.718 4.350 0.000 0.000 0.287 350 T C 1.337 176.028 174.700 -0.014 0.000 0.970 350 T CA -0.172 61.925 62.100 -0.005 0.000 0.980 350 T CB 1.334 70.205 68.868 0.006 0.000 0.924 350 T HN 0.354 nan 8.240 nan 0.000 0.456 351 A N 3.070 125.874 122.820 -0.028 0.000 1.898 351 A HA -0.007 4.313 4.320 0.000 0.000 0.216 351 A C 1.073 178.634 177.584 -0.038 0.000 1.181 351 A CA 0.901 52.922 52.037 -0.026 0.000 0.620 351 A CB -0.248 18.735 19.000 -0.028 0.000 0.819 351 A HN 0.792 nan 8.150 nan 0.000 0.442 352 E N 0.016 120.182 120.200 -0.057 0.000 2.130 352 E HA 0.406 4.756 4.350 0.000 0.000 0.284 352 E C -0.939 175.598 176.600 -0.105 0.000 1.018 352 E CA -0.639 55.715 56.400 -0.077 0.000 0.817 352 E CB 0.508 30.155 29.700 -0.088 0.000 1.078 352 E HN 0.276 nan 8.360 nan 0.000 0.396 353 L N 5.142 126.303 121.223 -0.103 0.000 2.278 353 L HA 0.256 4.596 4.340 0.000 0.000 0.287 353 L C 0.034 176.764 176.870 -0.234 0.000 1.072 353 L CA 0.512 55.273 54.840 -0.132 0.000 0.819 353 L CB 0.625 42.639 42.059 -0.077 0.000 1.176 353 L HN 0.612 nan 8.230 nan 0.000 0.435 354 K N 4.590 124.706 120.400 -0.473 0.000 2.438 354 K HA 0.313 4.633 4.320 0.000 0.000 0.205 354 K C -1.138 174.943 176.600 -0.865 0.000 1.033 354 K CA -0.037 55.844 56.287 -0.677 0.000 1.089 354 K CB 0.267 32.308 32.500 -0.765 0.000 0.857 354 K HN 0.447 nan 8.250 nan 0.000 0.522 355 F N 2.332 122.258 119.950 -0.041 0.000 2.496 355 F HA 0.183 4.710 4.527 0.000 0.000 0.341 355 F C 0.221 175.995 175.800 -0.043 0.000 1.134 355 F CA -1.357 56.642 58.000 -0.002 0.000 0.968 355 F CB 1.033 40.025 39.000 -0.013 0.000 1.205 355 F HN -0.017 nan 8.300 nan 0.000 0.436 356 E N 3.836 124.109 120.200 0.121 0.000 2.415 356 E HA 0.280 4.630 4.350 0.000 0.000 0.262 356 E C -0.914 175.676 176.600 -0.017 0.000 1.038 356 E CA -0.309 56.109 56.400 0.030 0.000 0.921 356 E CB 1.101 30.820 29.700 0.032 0.000 0.950 356 E HN 0.592 nan 8.360 nan 0.000 0.438 357 L N 1.459 122.621 121.223 -0.101 0.000 2.448 357 L HA 0.451 4.791 4.340 0.000 0.000 0.258 357 L C 0.350 177.204 176.870 -0.027 0.000 1.104 357 L CA -1.019 53.706 54.840 -0.191 0.000 0.800 357 L CB 0.559 42.432 42.059 -0.310 0.000 1.241 357 L HN 0.496 nan 8.230 nan 0.000 0.472 358 K N 0.000 120.436 120.400 0.060 0.000 2.780 358 K HA 0.000 4.320 4.320 0.000 0.000 0.191 358 K CA 0.000 56.333 56.287 0.076 0.000 0.838 358 K CB 0.000 32.528 32.500 0.047 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543