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 2wil_1_A DATA FIRST_RESID 2 DATA SEQUENCE DDIIIATKNG KVRGMQLTVF GGTVTAFLGI PYAQPPLGRL RFKKPQSLTK DATA SEQUENCE WSDIWNATKY ANScCQNIDQ SFPGFHGSEM WNPNTDLSED cLYLNVWIPA DATA SEQUENCE PKPKNATVLI WIYGGGFQTG TSSLHVYDGK FLARVERVIV VSMNYRVGAL DATA SEQUENCE GFLALPGNPE APGNMGLFDQ QLALQWVQKN IAAFGGNPKS VTLFGESAGA DATA SEQUENCE ASVSLHLLSP GSHSLFTRAI LQSGSFNAPW AVTSLYEARN RTLNLAKLTG DATA SEQUENCE cSRENETEII KcLRNKDPQE ILLNEAFVVP YGTPLSVNFG PTVDGDFLTD DATA SEQUENCE MPDILLELGQ FKKTQILVGV NKDEGTAFLV YGAPGFSKDN NSIITRKEFQ DATA SEQUENCE EGLKIFFPGV SEFGKESILF HYTDWVXXQR PENYREALGD VVGDYNFIcP DATA SEQUENCE ALEFTKKFSE WGNNAFFYYF EHRSSKLPWP EWMGVMHGYE IEFVFGLPLE DATA SEQUENCE RRDNYTKAEE ILSRSIVKRW ANFAKYGNPQ ETQNNSTSWP VFKSTEQKYL DATA SEQUENCE TLNTESTRIM TKLRAQQcRF WTSFFPKV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.294 176.300 -0.009 0.000 2.045 2 D CA 0.000 54.003 54.000 0.006 0.000 0.868 2 D CB 0.000 40.807 40.800 0.012 0.000 0.688 3 D N 1.107 121.497 120.400 -0.017 0.000 3.898 3 D HA -0.219 4.418 4.640 -0.005 0.000 0.217 3 D C -0.880 175.426 176.300 0.010 0.000 1.023 3 D CA 0.933 54.930 54.000 -0.006 0.000 1.163 3 D CB -0.248 40.554 40.800 0.002 0.000 0.753 3 D HN 0.680 nan 8.370 nan 0.000 0.386 4 I N 4.615 125.192 120.570 0.013 0.000 2.560 4 I HA 0.297 4.464 4.170 -0.005 0.000 0.283 4 I C -0.954 175.233 176.117 0.115 0.000 1.115 4 I CA -0.741 60.590 61.300 0.052 0.000 1.066 4 I CB 0.774 38.800 38.000 0.044 0.000 1.221 4 I HN 0.143 nan 8.210 nan 0.000 0.450 5 I N 8.097 128.743 120.570 0.126 0.000 2.441 5 I HA 0.460 4.627 4.170 -0.005 0.000 0.295 5 I C -0.445 175.740 176.117 0.113 0.000 0.994 5 I CA -0.426 60.972 61.300 0.162 0.000 1.144 5 I CB 1.598 39.667 38.000 0.115 0.000 1.314 5 I HN 0.254 nan 8.210 nan 0.000 0.445 6 I N 4.642 125.274 120.570 0.103 0.000 2.493 6 I HA 0.508 4.674 4.170 -0.005 0.000 0.298 6 I C 0.250 176.312 176.117 -0.091 0.000 0.998 6 I CA -0.851 60.339 61.300 -0.184 0.000 1.137 6 I CB 1.789 39.312 38.000 -0.795 0.000 1.310 6 I HN 0.610 nan 8.210 nan 0.000 0.445 7 A N 4.533 127.275 122.820 -0.129 0.000 2.774 7 A HA 0.461 4.778 4.320 -0.005 0.000 0.326 7 A C 0.584 178.116 177.584 -0.087 0.000 1.478 7 A CA -0.451 51.547 52.037 -0.064 0.000 1.099 7 A CB -0.420 18.544 19.000 -0.060 0.000 1.148 7 A HN 0.788 nan 8.150 nan 0.000 0.519 8 T N -0.458 114.078 114.554 -0.029 0.000 2.899 8 T HA 0.210 4.557 4.350 -0.005 0.000 0.295 8 T C 0.739 175.363 174.700 -0.127 0.000 1.033 8 T CA -0.495 61.589 62.100 -0.027 0.000 1.084 8 T CB 0.622 69.593 68.868 0.170 0.000 0.979 8 T HN 0.377 nan 8.240 nan 0.000 0.532 9 K N 2.124 122.433 120.400 -0.150 0.000 2.640 9 K HA -0.037 4.280 4.320 -0.005 0.000 0.193 9 K C 0.977 177.459 176.600 -0.198 0.000 1.036 9 K CA 0.744 56.936 56.287 -0.158 0.000 0.962 9 K CB -0.629 31.783 32.500 -0.147 0.000 0.791 9 K HN 0.710 nan 8.250 nan 0.000 0.491 10 N N -0.838 117.690 118.700 -0.286 0.000 2.317 10 N HA 0.069 4.805 4.740 -0.005 0.000 0.199 10 N C 0.353 175.172 175.510 -1.151 0.000 1.145 10 N CA 0.276 53.004 53.050 -0.537 0.000 0.882 10 N CB 1.211 39.461 38.487 -0.396 0.000 1.113 10 N HN 0.213 nan 8.380 nan 0.000 0.486 11 G N 0.095 108.325 108.800 -0.949 0.000 2.343 11 G HA2 0.120 4.077 3.960 -0.005 0.000 0.289 11 G HA3 0.120 4.077 3.960 -0.005 0.000 0.289 11 G C -1.878 172.960 174.900 -0.103 0.000 1.295 11 G CA -0.901 43.666 45.100 -0.889 0.000 0.869 11 G HN -0.068 nan 8.290 nan 0.000 0.522 12 K N -0.794 119.787 120.400 0.302 0.000 2.087 12 K HA 0.730 5.047 4.320 -0.005 0.000 0.255 12 K C -0.050 176.942 176.600 0.654 0.000 0.988 12 K CA -0.468 56.052 56.287 0.388 0.000 0.915 12 K CB 2.045 34.707 32.500 0.269 0.000 1.043 12 K HN 1.275 nan 8.250 nan 0.000 0.457 13 V N -1.264 118.962 119.914 0.521 0.000 2.733 13 V HA 0.537 4.654 4.120 -0.005 0.000 0.306 13 V C -0.938 175.466 176.094 0.517 0.000 1.084 13 V CA -1.059 61.598 62.300 0.595 0.000 0.905 13 V CB 1.692 33.930 31.823 0.692 0.000 1.010 13 V HN 0.747 nan 8.190 nan 0.000 0.424 14 R N 2.990 123.701 120.500 0.352 0.000 2.297 14 R HA 0.715 5.051 4.340 -0.005 0.000 0.308 14 R C 0.610 176.870 176.300 -0.068 0.000 1.029 14 R CA 0.405 56.596 56.100 0.152 0.000 0.929 14 R CB 1.371 31.708 30.300 0.060 0.000 1.046 14 R HN 1.164 nan 8.270 nan 0.000 0.461 15 G N 3.218 111.743 108.800 -0.458 0.000 2.630 15 G HA2 0.479 4.436 3.960 -0.005 0.000 0.223 15 G HA3 0.479 4.436 3.960 -0.005 0.000 0.223 15 G C -0.490 174.112 174.900 -0.496 0.000 1.434 15 G CA -0.591 43.864 45.100 -1.075 0.000 1.057 15 G HN 0.671 nan 8.290 nan 0.000 0.570 16 M N -1.279 118.058 119.600 -0.438 0.000 2.307 16 M HA 0.369 4.846 4.480 -0.005 0.000 0.279 16 M C -1.556 174.644 176.300 -0.167 0.000 1.080 16 M CA -0.956 54.203 55.300 -0.235 0.000 0.964 16 M CB 2.195 34.673 32.600 -0.202 0.000 1.825 16 M HN 0.261 nan 8.290 nan 0.000 0.489 17 Q N 3.777 123.515 119.800 -0.104 0.000 2.392 17 Q HA 0.623 4.960 4.340 -0.005 0.000 0.262 17 Q C -0.955 175.014 176.000 -0.051 0.000 1.003 17 Q CA 0.285 56.055 55.803 -0.055 0.000 0.888 17 Q CB 1.261 29.980 28.738 -0.033 0.000 1.260 17 Q HN 0.811 nan 8.270 nan 0.000 0.435 18 L N 0.362 121.567 121.223 -0.030 0.000 2.371 18 L HA 0.473 4.810 4.340 -0.005 0.000 0.262 18 L C 0.002 176.846 176.870 -0.043 0.000 1.006 18 L CA -0.918 53.896 54.840 -0.043 0.000 0.818 18 L CB 2.127 44.161 42.059 -0.042 0.000 1.354 18 L HN 0.369 nan 8.230 nan 0.000 0.415 19 T N 1.717 116.234 114.554 -0.061 0.000 2.817 19 T HA 0.535 4.882 4.350 -0.005 0.000 0.293 19 T C -0.398 174.229 174.700 -0.122 0.000 0.964 19 T CA -0.266 61.797 62.100 -0.062 0.000 1.085 19 T CB 0.995 69.832 68.868 -0.052 0.000 0.921 19 T HN 0.301 nan 8.240 nan 0.000 0.502 20 V N 4.205 124.053 119.914 -0.110 0.000 2.532 20 V HA 0.355 4.472 4.120 -0.005 0.000 0.294 20 V C -0.389 175.652 176.094 -0.089 0.000 1.036 20 V CA -1.182 60.970 62.300 -0.247 0.000 0.876 20 V CB 0.411 32.098 31.823 -0.227 0.000 1.012 20 V HN 1.026 nan 8.190 nan 0.000 0.432 21 F N 2.812 122.805 119.950 0.071 0.000 2.829 21 F HA -0.184 4.339 4.527 -0.005 0.000 0.237 21 F C 1.588 177.413 175.800 0.042 0.000 1.017 21 F CA 0.984 59.021 58.000 0.061 0.000 0.882 21 F CB -1.088 37.954 39.000 0.070 0.000 0.795 21 F HN 1.111 nan 8.300 nan 0.000 0.848 22 G N 0.318 109.202 108.800 0.139 0.000 2.371 22 G HA2 0.183 4.140 3.960 -0.005 0.000 0.299 22 G HA3 0.183 4.140 3.960 -0.005 0.000 0.299 22 G C 0.375 175.331 174.900 0.094 0.000 1.014 22 G CA 0.311 45.469 45.100 0.096 0.000 1.097 22 G HN 1.647 nan 8.290 nan 0.000 0.512 23 G N -1.680 107.168 108.800 0.079 0.000 2.660 23 G HA2 0.800 4.756 3.960 -0.005 0.000 0.290 23 G HA3 0.800 4.756 3.960 -0.005 0.000 0.290 23 G C -0.688 174.241 174.900 0.048 0.000 1.432 23 G CA 0.232 45.377 45.100 0.075 0.000 0.807 23 G HN 0.701 nan 8.290 nan 0.000 0.485 24 T N -0.018 114.568 114.554 0.052 0.000 2.859 24 T HA 0.653 5.000 4.350 -0.005 0.000 0.281 24 T C -0.520 174.219 174.700 0.066 0.000 1.005 24 T CA -0.390 61.736 62.100 0.044 0.000 1.025 24 T CB 1.778 70.671 68.868 0.042 0.000 0.977 24 T HN 0.462 nan 8.240 nan 0.000 0.458 25 V N 2.660 122.613 119.914 0.064 0.000 2.709 25 V HA 0.424 4.540 4.120 -0.005 0.000 0.308 25 V C 0.012 176.176 176.094 0.116 0.000 1.062 25 V CA -0.909 61.460 62.300 0.115 0.000 0.901 25 V CB 2.413 34.314 31.823 0.131 0.000 1.003 25 V HN 1.000 nan 8.190 nan 0.000 0.425 26 T N 4.169 118.821 114.554 0.164 0.000 2.780 26 T HA 0.638 4.984 4.350 -0.005 0.000 0.294 26 T C 0.096 174.885 174.700 0.148 0.000 0.949 26 T CA -0.134 62.039 62.100 0.121 0.000 1.074 26 T CB 1.235 70.240 68.868 0.229 0.000 0.910 26 T HN 0.923 nan 8.240 nan 0.000 0.501 27 A N 3.171 125.947 122.820 -0.075 0.000 2.303 27 A HA 0.736 5.053 4.320 -0.005 0.000 0.320 27 A C -0.777 176.592 177.584 -0.358 0.000 1.192 27 A CA -0.690 51.219 52.037 -0.214 0.000 0.821 27 A CB 0.266 19.105 19.000 -0.269 0.000 1.188 27 A HN 0.762 nan 8.150 nan 0.000 0.492 28 F N 3.430 123.238 119.950 -0.236 0.000 2.310 28 F HA 0.344 4.868 4.527 -0.006 0.000 0.365 28 F C 0.020 175.669 175.800 -0.252 0.000 1.080 28 F CA -0.348 57.584 58.000 -0.114 0.000 1.187 28 F CB 0.795 39.843 39.000 0.081 0.000 1.465 28 F HN 0.372 nan 8.300 nan 0.000 0.496 29 L N 2.033 123.150 121.223 -0.177 0.000 2.326 29 L HA 0.521 4.858 4.340 -0.005 0.000 0.278 29 L C 1.194 178.056 176.870 -0.015 0.000 1.092 29 L CA -0.482 54.228 54.840 -0.217 0.000 0.810 29 L CB 0.892 42.701 42.059 -0.417 0.000 1.153 29 L HN 0.824 nan 8.230 nan 0.000 0.439 30 G N 3.230 112.052 108.800 0.037 0.000 2.176 30 G HA2 -0.264 3.692 3.960 -0.005 0.000 0.252 30 G HA3 -0.264 3.692 3.960 -0.005 0.000 0.252 30 G C 0.061 175.037 174.900 0.126 0.000 1.024 30 G CA -0.368 44.792 45.100 0.099 0.000 0.755 30 G HN 0.525 nan 8.290 nan 0.000 0.507 31 I N 2.356 122.915 120.570 -0.017 0.000 2.533 31 I HA 0.181 4.348 4.170 -0.005 0.000 0.284 31 I C -1.327 174.641 176.117 -0.249 0.000 1.109 31 I CA -1.792 59.334 61.300 -0.290 0.000 1.412 31 I CB 0.733 38.566 38.000 -0.278 0.000 1.396 31 I HN -0.021 nan 8.210 nan 0.000 0.543 32 P HA -0.004 nan 4.420 nan 0.000 0.276 32 P C -0.659 176.396 177.300 -0.409 0.000 1.235 32 P CA 0.200 62.923 63.100 -0.629 0.000 0.772 32 P CB 0.361 31.622 31.700 -0.732 0.000 0.871 33 Y N 1.840 121.875 120.300 -0.443 0.000 2.500 33 Y HA 0.727 5.274 4.550 -0.005 0.000 0.246 33 Y C 0.116 175.952 175.900 -0.107 0.000 1.146 33 Y CA -0.607 57.317 58.100 -0.293 0.000 1.230 33 Y CB 0.273 38.494 38.460 -0.398 0.000 1.214 33 Y HN 0.467 nan 8.280 nan 0.000 0.526 34 A N 0.789 123.294 122.820 -0.525 0.000 2.568 34 A HA 0.474 4.790 4.320 -0.005 0.000 0.291 34 A C -1.654 175.746 177.584 -0.308 0.000 1.159 34 A CA -1.015 50.839 52.037 -0.306 0.000 0.679 34 A CB 1.132 19.950 19.000 -0.304 0.000 1.285 34 A HN 0.242 nan 8.150 nan 0.000 0.428 35 Q N 0.894 120.592 119.800 -0.171 0.000 2.331 35 Q HA 0.439 4.776 4.340 -0.005 0.000 0.257 35 Q C -2.400 173.522 176.000 -0.131 0.000 0.957 35 Q CA -1.803 53.931 55.803 -0.115 0.000 0.923 35 Q CB 0.587 29.300 28.738 -0.041 0.000 1.212 35 Q HN 0.378 nan 8.270 nan 0.000 0.443 36 P HA -0.057 nan 4.420 nan 0.000 0.259 36 P C -2.474 174.772 177.300 -0.090 0.000 1.163 36 P CA -0.461 62.570 63.100 -0.115 0.000 0.760 36 P CB 0.097 31.770 31.700 -0.046 0.000 0.762 37 P HA 0.150 nan 4.420 nan 0.000 0.238 37 P C -0.860 176.378 177.300 -0.103 0.000 1.794 37 P CA 0.314 63.355 63.100 -0.099 0.000 1.088 37 P CB 0.138 31.769 31.700 -0.114 0.000 1.923 38 L N 1.175 122.352 121.223 -0.077 0.000 2.334 38 L HA 0.549 4.886 4.340 -0.005 0.000 0.276 38 L C 1.658 178.490 176.870 -0.062 0.000 1.014 38 L CA -0.294 54.503 54.840 -0.072 0.000 0.815 38 L CB 1.473 43.504 42.059 -0.046 0.000 1.268 38 L HN 0.388 nan 8.230 nan 0.000 0.428 39 G N 2.696 111.453 108.800 -0.070 0.000 3.284 39 G HA2 -0.430 3.527 3.960 -0.005 0.000 0.351 39 G HA3 -0.430 3.527 3.960 -0.005 0.000 0.351 39 G C 1.147 176.026 174.900 -0.035 0.000 1.232 39 G CA 1.060 46.132 45.100 -0.047 0.000 1.001 39 G HN 0.810 nan 8.290 nan 0.000 0.639 40 R N 0.838 121.327 120.500 -0.019 0.000 2.189 40 R HA 0.284 4.621 4.340 -0.005 0.000 0.223 40 R C 2.481 178.776 176.300 -0.008 0.000 1.092 40 R CA 1.467 57.565 56.100 -0.004 0.000 0.989 40 R CB -0.292 30.008 30.300 0.000 0.000 0.876 40 R HN 0.499 nan 8.270 nan 0.000 0.457 41 L N 0.771 121.974 121.223 -0.033 0.000 2.585 41 L HA 0.175 4.512 4.340 -0.005 0.000 0.226 41 L C 1.168 177.995 176.870 -0.072 0.000 1.113 41 L CA -0.329 54.487 54.840 -0.040 0.000 0.876 41 L CB -0.011 42.020 42.059 -0.047 0.000 1.072 41 L HN 0.105 nan 8.230 nan 0.000 0.468 42 R N 0.731 121.153 120.500 -0.130 0.000 2.538 42 R HA -0.115 4.222 4.340 -0.005 0.000 0.282 42 R C -0.058 176.114 176.300 -0.214 0.000 1.009 42 R CA 0.380 56.292 56.100 -0.314 0.000 1.063 42 R CB 0.150 30.157 30.300 -0.489 0.000 0.945 42 R HN 0.111 nan 8.270 nan 0.000 0.414 43 F N -0.017 119.904 119.950 -0.048 0.000 2.699 43 F HA -0.278 4.245 4.527 -0.006 0.000 0.343 43 F C 0.027 175.802 175.800 -0.041 0.000 0.633 43 F CA 0.939 58.912 58.000 -0.045 0.000 1.365 43 F CB -1.545 37.437 39.000 -0.030 0.000 1.795 43 F HN 0.594 nan 8.300 nan 0.000 0.304 44 K N 0.488 120.934 120.400 0.077 0.000 2.211 44 K HA 0.480 4.797 4.320 -0.005 0.000 0.237 44 K C 0.462 177.051 176.600 -0.019 0.000 1.002 44 K CA -1.131 55.172 56.287 0.025 0.000 0.885 44 K CB 1.374 33.876 32.500 0.003 0.000 1.136 44 K HN -0.095 nan 8.250 nan 0.000 0.448 45 K N 2.341 122.696 120.400 -0.076 0.000 2.436 45 K HA 0.079 4.395 4.320 -0.005 0.000 0.275 45 K C -2.244 174.324 176.600 -0.055 0.000 0.999 45 K CA -1.261 54.951 56.287 -0.125 0.000 0.980 45 K CB -0.063 32.243 32.500 -0.324 0.000 0.919 45 K HN 0.344 nan 8.250 nan 0.000 0.484 46 P HA -0.057 nan 4.420 nan 0.000 0.264 46 P C -0.605 176.699 177.300 0.007 0.000 1.183 46 P CA 0.350 63.458 63.100 0.013 0.000 0.763 46 P CB 0.560 32.318 31.700 0.096 0.000 0.807 47 Q N 1.039 120.830 119.800 -0.015 0.000 2.235 47 Q HA 0.248 4.584 4.340 -0.005 0.000 0.256 47 Q C 0.293 176.303 176.000 0.015 0.000 0.951 47 Q CA -0.609 55.192 55.803 -0.004 0.000 0.890 47 Q CB 1.488 30.216 28.738 -0.016 0.000 1.279 47 Q HN 0.374 nan 8.270 nan 0.000 0.444 48 S N 1.016 116.736 115.700 0.034 0.000 2.553 48 S HA -0.066 4.400 4.470 -0.005 0.000 0.293 48 S C -0.117 174.514 174.600 0.052 0.000 1.296 48 S CA -0.166 58.067 58.200 0.055 0.000 1.046 48 S CB 0.097 63.326 63.200 0.047 0.000 0.810 48 S HN 0.306 nan 8.310 nan 0.000 0.505 49 L N 5.220 126.492 121.223 0.082 0.000 2.268 49 L HA 0.268 4.605 4.340 -0.005 0.000 0.289 49 L C 0.554 177.483 176.870 0.098 0.000 1.064 49 L CA 0.027 54.925 54.840 0.098 0.000 0.824 49 L CB 0.303 42.454 42.059 0.154 0.000 1.202 49 L HN 0.749 nan 8.230 nan 0.000 0.433 50 T N 1.781 116.389 114.554 0.091 0.000 2.784 50 T HA 0.193 4.540 4.350 -0.005 0.000 0.291 50 T C 0.360 175.122 174.700 0.104 0.000 0.942 50 T CA -0.852 61.295 62.100 0.079 0.000 1.161 50 T CB -0.413 68.499 68.868 0.072 0.000 0.885 50 T HN 0.496 nan 8.240 nan 0.000 0.534 51 K N 3.080 123.499 120.400 0.032 0.000 2.477 51 K HA 0.090 4.407 4.320 -0.005 0.000 0.275 51 K C 0.266 176.888 176.600 0.037 0.000 1.054 51 K CA -0.065 56.185 56.287 -0.062 0.000 1.135 51 K CB -0.254 32.167 32.500 -0.131 0.000 0.854 51 K HN 0.841 nan 8.250 nan 0.000 0.484 52 W N 1.538 122.897 121.300 0.098 0.000 2.237 52 W HA 0.400 5.057 4.660 -0.005 0.000 0.335 52 W C -0.128 176.459 176.519 0.112 0.000 1.230 52 W CA -1.092 56.326 57.345 0.121 0.000 1.253 52 W CB 0.621 30.193 29.460 0.186 0.000 1.129 52 W HN 0.404 nan 8.180 nan 0.000 0.590 53 S N 2.476 118.385 115.700 0.348 0.000 2.541 53 S HA 0.460 4.927 4.470 -0.005 0.000 0.283 53 S C -0.301 174.526 174.600 0.378 0.000 1.196 53 S CA 0.180 58.518 58.200 0.231 0.000 1.062 53 S CB 0.246 63.538 63.200 0.153 0.000 1.009 53 S HN 0.727 nan 8.310 nan 0.000 0.502 54 D N 0.663 121.237 120.400 0.289 0.000 4.889 54 D HA -0.140 4.496 4.640 -0.005 0.000 0.287 54 D C -1.187 175.363 176.300 0.417 0.000 2.146 54 D CA -0.040 54.135 54.000 0.292 0.000 1.328 54 D CB -0.654 40.297 40.800 0.251 0.000 0.970 54 D HN 0.521 nan 8.370 nan 0.000 1.142 55 I N 1.149 121.905 120.570 0.310 0.000 2.359 55 I HA 0.219 4.386 4.170 -0.005 0.000 0.294 55 I C -0.012 176.269 176.117 0.274 0.000 0.987 55 I CA -0.713 60.789 61.300 0.336 0.000 1.225 55 I CB 1.433 39.548 38.000 0.192 0.000 1.366 55 I HN 0.259 nan 8.210 nan 0.000 0.466 56 W N 7.232 128.622 121.300 0.150 0.000 2.331 56 W HA 0.261 4.918 4.660 -0.006 0.000 0.306 56 W C -0.678 175.839 176.519 -0.004 0.000 1.162 56 W CA -0.648 56.631 57.345 -0.110 0.000 1.232 56 W CB 0.912 30.127 29.460 -0.407 0.000 1.235 56 W HN 0.456 nan 8.180 nan 0.000 0.479 57 N N 4.643 123.152 118.700 -0.319 0.000 2.399 57 N HA 0.201 4.938 4.740 -0.005 0.000 0.259 57 N C -0.035 175.435 175.510 -0.065 0.000 1.160 57 N CA 0.212 53.159 53.050 -0.171 0.000 0.946 57 N CB 1.227 39.564 38.487 -0.251 0.000 1.156 57 N HN 0.373 nan 8.380 nan 0.000 0.489 58 A N 1.807 124.766 122.820 0.232 0.000 3.095 58 A HA 0.326 4.642 4.320 -0.005 0.000 0.301 58 A C 0.656 178.256 177.584 0.026 0.000 1.432 58 A CA -0.570 51.650 52.037 0.305 0.000 1.140 58 A CB -0.505 18.753 19.000 0.430 0.000 1.174 58 A HN 0.546 nan 8.150 nan 0.000 0.546 59 T N -2.337 112.184 114.554 -0.056 0.000 3.170 59 T HA 0.341 4.688 4.350 -0.005 0.000 0.288 59 T C 0.014 174.619 174.700 -0.159 0.000 0.992 59 T CA -0.312 61.705 62.100 -0.139 0.000 0.909 59 T CB -0.553 68.233 68.868 -0.137 0.000 1.133 59 T HN 0.688 nan 8.240 nan 0.000 0.530 60 K N 0.143 120.460 120.400 -0.138 0.000 2.527 60 K HA 0.599 4.916 4.320 -0.005 0.000 0.260 60 K C -1.506 175.033 176.600 -0.102 0.000 0.937 60 K CA -1.165 55.035 56.287 -0.145 0.000 0.826 60 K CB 1.052 33.499 32.500 -0.089 0.000 1.359 60 K HN -0.128 nan 8.250 nan 0.000 0.434 61 Y N 1.350 121.626 120.300 -0.040 0.000 2.788 61 Y HA 0.069 4.616 4.550 -0.005 0.000 0.341 61 Y C 1.128 176.985 175.900 -0.072 0.000 1.258 61 Y CA 0.785 58.867 58.100 -0.031 0.000 1.503 61 Y CB 0.328 38.787 38.460 -0.002 0.000 1.325 61 Y HN 0.824 nan 8.280 nan 0.000 0.614 62 A N 2.902 125.775 122.820 0.089 0.000 2.257 62 A HA 0.324 4.641 4.320 -0.005 0.000 0.290 62 A C 0.043 177.586 177.584 -0.069 0.000 1.201 62 A CA -0.926 51.029 52.037 -0.137 0.000 0.863 62 A CB 0.130 18.864 19.000 -0.442 0.000 1.256 62 A HN 0.773 nan 8.150 nan 0.000 0.506 63 N N 0.970 119.595 118.700 -0.124 0.000 2.454 63 N HA 0.113 4.850 4.740 -0.005 0.000 0.260 63 N C 0.102 175.620 175.510 0.014 0.000 1.218 63 N CA 0.348 53.376 53.050 -0.037 0.000 0.904 63 N CB 0.431 38.908 38.487 -0.018 0.000 1.065 63 N HN 0.510 nan 8.380 nan 0.000 0.462 64 S N 1.008 116.698 115.700 -0.017 0.000 2.596 64 S HA 0.168 4.635 4.470 -0.005 0.000 0.260 64 S C 0.565 175.157 174.600 -0.013 0.000 1.336 64 S CA -0.499 57.680 58.200 -0.034 0.000 0.993 64 S CB 0.587 63.736 63.200 -0.085 0.000 0.923 64 S HN 0.511 nan 8.310 nan 0.000 0.567 65 c N 1.110 119.697 118.600 -0.021 0.000 2.362 65 c HA 0.416 4.983 4.570 -0.005 0.000 0.363 65 c C 1.072 175.147 174.090 -0.025 0.000 1.220 65 c CA -1.114 55.208 56.329 -0.011 0.000 2.379 65 c CB -0.141 42.367 42.510 -0.003 0.000 2.351 65 c HN 0.843 nan 8.230 nan 0.000 0.582 66 C N 2.585 121.870 119.300 -0.025 0.000 2.665 66 C HA 0.436 4.893 4.460 -0.005 0.000 0.416 66 C C 0.265 175.248 174.990 -0.012 0.000 1.305 66 C CA 0.292 59.295 59.018 -0.024 0.000 1.903 66 C CB -1.476 26.243 27.740 -0.035 0.000 2.704 66 C HN 1.007 nan 8.230 nan 0.000 0.629 67 Q N 1.796 121.592 119.800 -0.006 0.000 2.959 67 Q HA 0.325 4.661 4.340 -0.005 0.000 0.288 67 Q C -1.673 174.331 176.000 0.008 0.000 0.911 67 Q CA -0.831 54.977 55.803 0.009 0.000 0.800 67 Q CB 0.503 29.246 28.738 0.008 0.000 1.645 67 Q HN 0.609 nan 8.270 nan 0.000 0.454 68 N N 0.080 118.790 118.700 0.016 0.000 2.408 68 N HA 0.619 5.356 4.740 -0.005 0.000 0.260 68 N C -0.970 174.552 175.510 0.019 0.000 1.242 68 N CA -0.236 52.823 53.050 0.014 0.000 0.959 68 N CB 0.518 39.011 38.487 0.010 0.000 1.201 68 N HN 0.515 nan 8.380 nan 0.000 0.511 69 I N 0.142 120.727 120.570 0.024 0.000 2.498 69 I HA 0.071 4.237 4.170 -0.005 0.000 0.290 69 I C -0.400 175.750 176.117 0.055 0.000 1.032 69 I CA -0.750 60.571 61.300 0.035 0.000 1.073 69 I CB 1.591 39.605 38.000 0.025 0.000 1.251 69 I HN 0.377 nan 8.210 nan 0.000 0.426 70 D N 5.527 125.981 120.400 0.089 0.000 2.358 70 D HA 0.078 4.715 4.640 -0.005 0.000 0.258 70 D C -0.104 176.260 176.300 0.106 0.000 1.223 70 D CA 0.490 54.571 54.000 0.135 0.000 0.886 70 D CB 0.808 41.745 40.800 0.228 0.000 1.120 70 D HN 0.487 nan 8.370 nan 0.000 0.482 71 Q N 2.089 121.916 119.800 0.045 0.000 2.135 71 Q HA 0.167 4.504 4.340 -0.005 0.000 0.231 71 Q C 1.284 177.214 176.000 -0.116 0.000 0.817 71 Q CA -0.282 55.520 55.803 -0.002 0.000 1.073 71 Q CB 0.668 29.406 28.738 0.000 0.000 1.176 71 Q HN 0.393 nan 8.270 nan 0.000 0.478 72 S N 0.207 115.746 115.700 -0.269 0.000 2.374 72 S HA -0.096 4.371 4.470 -0.005 0.000 0.227 72 S C 0.167 174.248 174.600 -0.865 0.000 1.037 72 S CA 1.240 58.974 58.200 -0.777 0.000 1.024 72 S CB 0.053 62.377 63.200 -1.460 0.000 0.861 72 S HN 0.348 nan 8.310 nan 0.000 0.456 73 F N 1.157 121.143 119.950 0.061 0.000 2.622 73 F HA 0.412 4.937 4.527 -0.004 0.000 0.338 73 F C -2.945 172.913 175.800 0.097 0.000 1.334 73 F CA -3.040 55.000 58.000 0.066 0.000 1.179 73 F CB 0.361 39.425 39.000 0.107 0.000 1.471 73 F HN -0.138 nan 8.300 nan 0.000 0.576 74 P HA 0.233 nan 4.420 nan 0.000 0.268 74 P C 1.054 178.431 177.300 0.129 0.000 1.204 74 P CA 0.888 64.054 63.100 0.110 0.000 0.768 74 P CB 1.084 32.817 31.700 0.055 0.000 0.842 75 G N 2.084 110.949 108.800 0.107 0.000 2.267 75 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.257 75 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.257 75 G C 0.013 175.000 174.900 0.145 0.000 0.998 75 G CA -0.297 44.859 45.100 0.093 0.000 0.620 75 G HN 0.544 nan 8.290 nan 0.000 0.529 76 F N 2.575 122.524 119.950 -0.002 0.000 2.472 76 F HA 0.615 5.138 4.527 -0.006 0.000 0.364 76 F C 1.410 177.162 175.800 -0.080 0.000 1.090 76 F CA -0.605 57.347 58.000 -0.080 0.000 1.188 76 F CB 0.799 39.714 39.000 -0.142 0.000 1.105 76 F HN 0.221 nan 8.300 nan 0.000 0.536 77 H N 4.749 123.460 119.070 -0.598 0.000 2.290 77 H HA -0.052 4.501 4.556 -0.005 0.000 0.298 77 H C 2.219 176.989 175.328 -0.929 0.000 1.087 77 H CA 2.138 57.809 56.048 -0.628 0.000 1.291 77 H CB -0.585 28.884 29.762 -0.488 0.000 1.369 77 H HN 0.777 nan 8.280 nan 0.000 0.492 78 G N -0.885 106.736 108.800 -1.965 0.000 2.597 78 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.222 78 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.222 78 G C 1.954 176.486 174.900 -0.614 0.000 1.135 78 G CA 2.135 46.131 45.100 -1.839 0.000 0.759 78 G HN 0.633 nan 8.290 nan 0.000 0.595 79 S N -0.717 114.705 115.700 -0.464 0.000 2.475 79 S HA 0.168 4.634 4.470 -0.005 0.000 0.224 79 S C 1.937 176.675 174.600 0.229 0.000 1.042 79 S CA 1.015 59.440 58.200 0.375 0.000 0.935 79 S CB 0.061 63.676 63.200 0.693 0.000 0.801 79 S HN 0.490 nan 8.310 nan 0.000 0.509 80 E N 1.633 121.807 120.200 -0.042 0.000 2.216 80 E HA 0.013 4.360 4.350 -0.005 0.000 0.192 80 E C 2.079 178.577 176.600 -0.169 0.000 0.988 80 E CA 1.033 57.409 56.400 -0.039 0.000 0.834 80 E CB -0.285 29.400 29.700 -0.025 0.000 0.772 80 E HN 0.825 nan 8.360 nan 0.000 0.479 81 M N -1.111 118.217 119.600 -0.453 0.000 2.426 81 M HA -0.138 4.339 4.480 -0.005 0.000 0.261 81 M C 0.858 176.763 176.300 -0.659 0.000 1.068 81 M CA 1.508 56.408 55.300 -0.667 0.000 1.066 81 M CB -0.409 31.483 32.600 -1.179 0.000 1.399 81 M HN 0.063 nan 8.290 nan 0.000 0.449 82 W N 0.947 122.135 121.300 -0.186 0.000 2.996 82 W HA 0.279 4.936 4.660 -0.006 0.000 0.270 82 W C 0.532 176.969 176.519 -0.136 0.000 1.280 82 W CA -0.805 56.437 57.345 -0.172 0.000 1.549 82 W CB -0.177 29.209 29.460 -0.124 0.000 1.079 82 W HN 0.095 nan 8.180 nan 0.000 0.629 83 N N 2.580 121.316 118.700 0.060 0.000 2.453 83 N HA 0.058 4.795 4.740 -0.005 0.000 0.253 83 N C -2.336 173.142 175.510 -0.053 0.000 1.252 83 N CA -0.699 52.360 53.050 0.016 0.000 0.917 83 N CB -0.075 38.421 38.487 0.015 0.000 1.117 83 N HN -0.282 nan 8.380 nan 0.000 0.442 84 P HA 0.043 nan 4.420 nan 0.000 0.265 84 P C -0.069 177.172 177.300 -0.097 0.000 1.193 84 P CA -0.076 62.964 63.100 -0.101 0.000 0.765 84 P CB 0.231 31.879 31.700 -0.088 0.000 0.823 85 N N 0.194 118.819 118.700 -0.125 0.000 2.389 85 N HA 0.102 4.838 4.740 -0.005 0.000 0.260 85 N C -0.307 175.155 175.510 -0.080 0.000 1.191 85 N CA -0.432 52.556 53.050 -0.103 0.000 0.885 85 N CB -0.197 38.218 38.487 -0.120 0.000 1.162 85 N HN 0.420 nan 8.380 nan 0.000 0.512 86 T N -3.981 110.529 114.554 -0.074 0.000 2.812 86 T HA 0.375 4.722 4.350 -0.005 0.000 0.294 86 T C -1.268 173.406 174.700 -0.043 0.000 1.159 86 T CA -0.816 61.257 62.100 -0.046 0.000 1.008 86 T CB 0.985 69.834 68.868 -0.031 0.000 1.289 86 T HN -0.119 nan 8.240 nan 0.000 0.514 87 D N 1.664 122.043 120.400 -0.036 0.000 2.520 87 D HA 0.221 4.857 4.640 -0.005 0.000 0.243 87 D C 0.331 176.613 176.300 -0.030 0.000 1.160 87 D CA 0.404 54.384 54.000 -0.032 0.000 0.877 87 D CB 0.132 40.913 40.800 -0.032 0.000 1.150 87 D HN 0.419 nan 8.370 nan 0.000 0.494 88 L N 2.277 123.483 121.223 -0.028 0.000 2.514 88 L HA 0.180 4.517 4.340 -0.005 0.000 0.280 88 L C 0.672 177.531 176.870 -0.018 0.000 1.223 88 L CA 0.454 55.279 54.840 -0.025 0.000 0.864 88 L CB 0.401 42.446 42.059 -0.023 0.000 1.118 88 L HN 0.351 nan 8.230 nan 0.000 0.494 89 S N 0.768 116.461 115.700 -0.012 0.000 2.543 89 S HA 0.164 4.630 4.470 -0.005 0.000 0.274 89 S C 0.334 174.927 174.600 -0.011 0.000 1.149 89 S CA -0.702 57.493 58.200 -0.008 0.000 0.866 89 S CB 1.658 64.862 63.200 0.007 0.000 1.111 89 S HN 0.732 nan 8.310 nan 0.000 0.457 90 E N 0.976 121.160 120.200 -0.026 0.000 2.265 90 E HA -0.098 4.249 4.350 -0.005 0.000 0.196 90 E C -0.204 176.381 176.600 -0.024 0.000 0.996 90 E CA 0.646 57.018 56.400 -0.048 0.000 0.832 90 E CB 0.115 29.771 29.700 -0.074 0.000 0.756 90 E HN 0.512 nan 8.360 nan 0.000 0.491 91 D N 0.367 120.778 120.400 0.019 0.000 2.479 91 D HA 0.030 4.667 4.640 -0.005 0.000 0.218 91 D C -0.045 176.370 176.300 0.192 0.000 1.131 91 D CA -0.358 53.687 54.000 0.074 0.000 0.916 91 D CB 0.228 41.088 40.800 0.099 0.000 1.022 91 D HN 0.103 nan 8.370 nan 0.000 0.515 92 c N 2.736 121.426 118.600 0.151 0.000 3.798 92 c HA 0.350 4.916 4.570 -0.005 0.000 0.285 92 c C 0.567 174.758 174.090 0.168 0.000 1.968 92 c CA -0.650 55.829 56.329 0.250 0.000 1.685 92 c CB -1.209 41.372 42.510 0.119 0.000 3.276 92 c HN 0.478 nan 8.230 nan 0.000 0.525 93 L N 2.472 123.536 121.223 -0.266 0.000 2.399 93 L HA 0.405 4.742 4.340 -0.005 0.000 0.257 93 L C -0.777 175.492 176.870 -1.001 0.000 1.236 93 L CA 0.567 55.026 54.840 -0.635 0.000 1.144 93 L CB -0.808 40.714 42.059 -0.895 0.000 1.379 93 L HN 0.384 nan 8.230 nan 0.000 0.414 94 Y N 1.842 122.108 120.300 -0.056 0.000 2.633 94 Y HA 0.737 5.283 4.550 -0.006 0.000 0.339 94 Y C -0.026 176.010 175.900 0.227 0.000 1.045 94 Y CA -1.319 56.796 58.100 0.026 0.000 1.098 94 Y CB 1.777 40.225 38.460 -0.021 0.000 1.296 94 Y HN 0.172 nan 8.280 nan 0.000 0.494 95 L N -0.540 120.806 121.223 0.205 0.000 2.469 95 L HA 0.719 5.055 4.340 -0.005 0.000 0.256 95 L C -1.466 175.379 176.870 -0.043 0.000 1.006 95 L CA -1.280 53.593 54.840 0.054 0.000 0.832 95 L CB 1.742 43.694 42.059 -0.180 0.000 1.421 95 L HN 0.487 nan 8.230 nan 0.000 0.410 96 N N 0.314 118.999 118.700 -0.025 0.000 2.384 96 N HA 0.788 5.525 4.740 -0.005 0.000 0.301 96 N C -1.326 174.058 175.510 -0.210 0.000 1.133 96 N CA -0.525 52.402 53.050 -0.205 0.000 0.853 96 N CB 2.893 41.164 38.487 -0.359 0.000 1.241 96 N HN 0.502 nan 8.380 nan 0.000 0.502 97 V N 1.000 120.732 119.914 -0.302 0.000 2.709 97 V HA 0.428 4.545 4.120 -0.005 0.000 0.308 97 V C -1.063 174.984 176.094 -0.077 0.000 1.062 97 V CA -0.750 61.489 62.300 -0.102 0.000 0.901 97 V CB 2.561 34.244 31.823 -0.234 0.000 1.003 97 V HN 0.600 nan 8.190 nan 0.000 0.425 98 W N 6.021 127.431 121.300 0.184 0.000 2.393 98 W HA 0.583 5.240 4.660 -0.006 0.000 0.315 98 W C -0.480 176.154 176.519 0.191 0.000 1.009 98 W CA -0.550 56.913 57.345 0.198 0.000 1.313 98 W CB 1.926 31.475 29.460 0.148 0.000 1.269 98 W HN 0.600 nan 8.180 nan 0.000 0.420 99 I N 2.389 123.210 120.570 0.418 0.000 2.437 99 I HA 0.603 4.769 4.170 -0.005 0.000 0.298 99 I C -2.217 174.070 176.117 0.283 0.000 0.984 99 I CA -2.738 58.760 61.300 0.330 0.000 1.214 99 I CB 1.196 39.410 38.000 0.356 0.000 1.365 99 I HN -0.039 nan 8.210 nan 0.000 0.469 100 P HA 0.332 nan 4.420 nan 0.000 0.276 100 P C -1.054 176.341 177.300 0.158 0.000 1.252 100 P CA -0.397 62.807 63.100 0.174 0.000 0.802 100 P CB 1.112 32.896 31.700 0.140 0.000 1.035 101 A N 2.079 124.977 122.820 0.130 0.000 2.331 101 A HA 0.713 5.030 4.320 -0.005 0.000 0.320 101 A C -2.477 175.161 177.584 0.089 0.000 1.138 101 A CA -1.616 50.487 52.037 0.111 0.000 0.790 101 A CB -0.043 19.016 19.000 0.099 0.000 1.206 101 A HN 0.368 nan 8.150 nan 0.000 0.470 102 P HA 0.213 nan 4.420 nan 0.000 0.278 102 P C -0.388 176.968 177.300 0.093 0.000 1.238 102 P CA -0.586 62.562 63.100 0.080 0.000 0.794 102 P CB 0.531 32.269 31.700 0.063 0.000 0.955 103 K N 3.687 124.149 120.400 0.103 0.000 2.476 103 K HA -0.055 4.262 4.320 -0.005 0.000 0.273 103 K C -1.897 174.760 176.600 0.093 0.000 1.056 103 K CA -0.545 55.810 56.287 0.114 0.000 1.150 103 K CB -0.326 32.233 32.500 0.098 0.000 0.838 103 K HN 0.363 nan 8.250 nan 0.000 0.486 104 P HA 0.187 nan 4.420 nan 0.000 0.280 104 P C -0.254 177.089 177.300 0.073 0.000 1.272 104 P CA -0.600 62.550 63.100 0.084 0.000 0.819 104 P CB 1.071 32.825 31.700 0.092 0.000 1.122 105 K N 0.372 120.807 120.400 0.059 0.000 2.029 105 K HA 0.032 4.349 4.320 -0.005 0.000 0.205 105 K C 0.731 177.360 176.600 0.048 0.000 1.042 105 K CA 1.368 57.684 56.287 0.048 0.000 0.949 105 K CB -0.380 32.144 32.500 0.041 0.000 0.740 105 K HN 0.360 nan 8.250 nan 0.000 0.442 106 N N 0.108 118.836 118.700 0.048 0.000 2.588 106 N HA 0.189 4.926 4.740 -0.005 0.000 0.298 106 N C -1.453 174.082 175.510 0.041 0.000 1.718 106 N CA -0.105 52.970 53.050 0.042 0.000 0.888 106 N CB 0.752 39.260 38.487 0.034 0.000 1.389 106 N HN 0.085 nan 8.380 nan 0.000 0.491 107 A N 0.173 123.024 122.820 0.052 0.000 2.540 107 A HA 0.220 4.537 4.320 -0.005 0.000 0.239 107 A C 0.674 178.274 177.584 0.028 0.000 1.061 107 A CA 0.471 52.535 52.037 0.045 0.000 0.758 107 A CB -0.039 19.002 19.000 0.069 0.000 0.991 107 A HN 0.264 nan 8.150 nan 0.000 0.502 108 T N 2.030 116.581 114.554 -0.004 0.000 2.928 108 T HA 0.350 4.697 4.350 -0.005 0.000 0.305 108 T C 0.209 174.912 174.700 0.004 0.000 1.035 108 T CA 0.147 62.230 62.100 -0.027 0.000 1.145 108 T CB 0.159 68.967 68.868 -0.100 0.000 0.963 108 T HN 0.446 nan 8.240 nan 0.000 0.545 109 V N 5.145 125.072 119.914 0.022 0.000 2.427 109 V HA 0.402 4.519 4.120 -0.005 0.000 0.286 109 V C -0.322 175.808 176.094 0.061 0.000 1.034 109 V CA -0.937 61.400 62.300 0.060 0.000 0.893 109 V CB 1.442 33.313 31.823 0.080 0.000 0.982 109 V HN 0.543 nan 8.190 nan 0.000 0.452 110 L N 5.851 127.125 121.223 0.084 0.000 2.296 110 L HA 0.557 4.894 4.340 -0.005 0.000 0.286 110 L C -0.206 176.862 176.870 0.330 0.000 1.023 110 L CA -0.019 54.877 54.840 0.093 0.000 0.812 110 L CB 1.319 43.304 42.059 -0.122 0.000 1.223 110 L HN 0.467 nan 8.230 nan 0.000 0.421 111 I N 3.048 123.852 120.570 0.391 0.000 2.339 111 I HA 0.203 4.370 4.170 -0.005 0.000 0.290 111 I C -0.523 175.905 176.117 0.519 0.000 0.994 111 I CA -0.543 60.995 61.300 0.396 0.000 1.191 111 I CB 1.116 39.215 38.000 0.165 0.000 1.343 111 I HN 0.618 nan 8.210 nan 0.000 0.458 112 W N 8.327 129.770 121.300 0.239 0.000 2.315 112 W HA 0.553 5.210 4.660 -0.006 0.000 0.316 112 W C -1.413 175.011 176.519 -0.159 0.000 1.211 112 W CA -0.565 56.679 57.345 -0.169 0.000 1.201 112 W CB 1.125 30.539 29.460 -0.077 0.000 1.184 112 W HN 0.346 nan 8.180 nan 0.000 0.544 113 I N 8.413 128.216 120.570 -1.279 0.000 2.410 113 I HA 0.091 4.258 4.170 -0.005 0.000 0.286 113 I C -0.445 174.919 176.117 -1.255 0.000 1.009 113 I CA -1.175 59.536 61.300 -0.981 0.000 1.111 113 I CB 1.102 38.692 38.000 -0.683 0.000 1.262 113 I HN 0.289 nan 8.210 nan 0.000 0.443 114 Y N 4.456 124.433 120.300 -0.538 0.000 2.397 114 Y HA 0.686 5.233 4.550 -0.006 0.000 0.335 114 Y C 0.772 176.580 175.900 -0.153 0.000 1.213 114 Y CA -0.845 57.073 58.100 -0.303 0.000 1.391 114 Y CB 0.000 38.474 38.460 0.023 0.000 1.293 114 Y HN 0.565 nan 8.280 nan 0.000 0.557 115 G N 0.024 108.869 108.800 0.076 0.000 2.508 115 G HA2 0.457 4.414 3.960 -0.005 0.000 0.278 115 G HA3 0.457 4.414 3.960 -0.005 0.000 0.278 115 G C 0.302 175.232 174.900 0.050 0.000 1.389 115 G CA -0.810 44.269 45.100 -0.035 0.000 1.050 115 G HN 1.804 nan 8.290 nan 0.000 0.522 116 G N -2.469 106.271 108.800 -0.100 0.000 2.629 116 G HA2 0.378 4.335 3.960 -0.005 0.000 0.154 116 G HA3 0.378 4.335 3.960 -0.005 0.000 0.154 116 G C 1.048 175.888 174.900 -0.099 0.000 1.077 116 G CA 0.521 45.575 45.100 -0.077 0.000 0.831 116 G HN 2.272 nan 8.290 nan 0.000 0.495 117 G N -0.142 108.518 108.800 -0.235 0.000 2.439 117 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.305 117 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.305 117 G C 1.016 175.968 174.900 0.087 0.000 0.966 117 G CA 0.934 45.927 45.100 -0.178 0.000 0.890 117 G HN 1.955 nan 8.290 nan 0.000 0.513 118 F N -3.240 116.781 119.950 0.119 0.000 3.021 118 F HA -0.296 4.227 4.527 -0.006 0.000 0.294 118 F C 1.802 177.783 175.800 0.302 0.000 0.761 118 F CA 1.952 60.092 58.000 0.233 0.000 1.102 118 F CB -1.421 37.510 39.000 -0.115 0.000 1.380 118 F HN 0.444 nan 8.300 nan 0.000 0.387 119 Q N -0.898 119.072 119.800 0.284 0.000 2.471 119 Q HA 0.255 4.592 4.340 -0.005 0.000 0.241 119 Q C 1.309 177.397 176.000 0.146 0.000 0.886 119 Q CA 1.477 57.413 55.803 0.223 0.000 0.953 119 Q CB 0.534 29.361 28.738 0.148 0.000 1.108 119 Q HN 0.557 nan 8.270 nan 0.000 0.575 120 T N -2.626 111.991 114.554 0.106 0.000 2.864 120 T HA 0.792 5.139 4.350 -0.005 0.000 0.289 120 T C 0.077 174.807 174.700 0.050 0.000 1.082 120 T CA -0.336 61.796 62.100 0.053 0.000 1.009 120 T CB 2.539 71.421 68.868 0.025 0.000 1.234 120 T HN 0.363 nan 8.240 nan 0.000 0.526 121 G N -0.612 108.143 108.800 -0.075 0.000 2.428 121 G HA2 0.419 4.375 3.960 -0.005 0.000 0.681 121 G HA3 0.419 4.375 3.960 -0.005 0.000 0.681 121 G C -0.632 173.725 174.900 -0.904 0.000 1.340 121 G CA -0.150 44.771 45.100 -0.297 0.000 0.915 121 G HN 1.491 nan 8.290 nan 0.000 0.645 122 T N -1.417 112.477 114.554 -1.100 0.000 2.886 122 T HA 0.640 4.986 4.350 -0.005 0.000 0.330 122 T C 1.440 175.902 174.700 -0.397 0.000 1.488 122 T CA 0.961 62.502 62.100 -0.931 0.000 1.054 122 T CB 1.108 69.745 68.868 -0.384 0.000 1.348 122 T HN 2.067 nan 8.240 nan 0.000 0.489 123 S N 1.206 116.879 115.700 -0.045 0.000 2.481 123 S HA -0.027 4.440 4.470 -0.005 0.000 0.231 123 S C 1.815 176.497 174.600 0.137 0.000 0.996 123 S CA 1.212 59.609 58.200 0.329 0.000 0.942 123 S CB -0.384 63.074 63.200 0.429 0.000 0.768 123 S HN 0.776 nan 8.310 nan 0.000 0.520 124 S N 1.720 117.280 115.700 -0.234 0.000 2.607 124 S HA 0.277 4.744 4.470 -0.005 0.000 0.224 124 S C 0.747 174.956 174.600 -0.652 0.000 0.969 124 S CA -0.297 57.357 58.200 -0.910 0.000 0.927 124 S CB -0.686 61.928 63.200 -0.977 0.000 0.772 124 S HN 0.442 nan 8.310 nan 0.000 0.533 125 L N 2.264 123.261 121.223 -0.377 0.000 2.543 125 L HA 0.004 4.341 4.340 -0.005 0.000 0.285 125 L C 2.076 178.700 176.870 -0.410 0.000 1.236 125 L CA 0.323 54.878 54.840 -0.476 0.000 0.871 125 L CB 0.068 41.617 42.059 -0.851 0.000 1.121 125 L HN 0.339 nan 8.230 nan 0.000 0.501 126 H N 2.934 121.764 119.070 -0.400 0.000 2.387 126 H HA -0.129 4.424 4.556 -0.006 0.000 0.299 126 H C 1.564 176.681 175.328 -0.351 0.000 1.099 126 H CA 2.114 58.006 56.048 -0.261 0.000 1.315 126 H CB 0.086 29.733 29.762 -0.191 0.000 1.380 126 H HN 0.453 nan 8.280 nan 0.000 0.513 127 V N -1.434 118.065 119.914 -0.691 0.000 3.078 127 V HA -0.124 3.992 4.120 -0.005 0.000 0.265 127 V C 0.632 176.134 176.094 -0.987 0.000 1.122 127 V CA 0.997 62.827 62.300 -0.784 0.000 1.141 127 V CB -1.169 30.201 31.823 -0.753 0.000 0.735 127 V HN 0.291 nan 8.190 nan 0.000 0.498 128 Y N 0.251 119.956 120.300 -0.992 0.000 2.801 128 Y HA 0.494 5.040 4.550 -0.006 0.000 0.318 128 Y C 0.463 175.770 175.900 -0.989 0.000 1.073 128 Y CA -2.084 55.081 58.100 -1.557 0.000 1.360 128 Y CB -0.634 37.315 38.460 -0.852 0.000 1.220 128 Y HN 0.199 nan 8.280 nan 0.000 0.536 129 D N 0.258 120.300 120.400 -0.596 0.000 2.380 129 D HA 0.184 4.821 4.640 -0.005 0.000 0.230 129 D C 1.405 177.371 176.300 -0.558 0.000 1.154 129 D CA 0.075 53.851 54.000 -0.373 0.000 0.859 129 D CB 1.372 42.103 40.800 -0.115 0.000 1.045 129 D HN 0.516 nan 8.370 nan 0.000 0.495 130 G N 3.845 111.729 108.800 -1.527 0.000 2.559 130 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.216 130 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.216 130 G C 1.443 175.706 174.900 -1.061 0.000 1.126 130 G CA 0.772 45.111 45.100 -1.268 0.000 0.778 130 G HN 0.581 nan 8.290 nan 0.000 0.543 131 K N -0.101 119.502 120.400 -1.329 0.000 2.063 131 K HA -0.121 4.196 4.320 -0.005 0.000 0.208 131 K C 1.904 178.258 176.600 -0.411 0.000 1.048 131 K CA 1.386 57.283 56.287 -0.650 0.000 0.928 131 K CB -0.581 31.627 32.500 -0.487 0.000 0.713 131 K HN 0.284 nan 8.250 nan 0.000 0.442 132 F N 1.673 121.550 119.950 -0.122 0.000 2.186 132 F HA -0.015 4.509 4.527 -0.006 0.000 0.299 132 F C 2.277 178.101 175.800 0.040 0.000 1.090 132 F CA 0.798 58.820 58.000 0.037 0.000 1.307 132 F CB -0.510 38.534 39.000 0.074 0.000 1.019 132 F HN -0.110 nan 8.300 nan 0.000 0.489 133 L N -0.397 120.905 121.223 0.131 0.000 2.093 133 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 133 L C 2.709 179.619 176.870 0.067 0.000 1.085 133 L CA 0.964 55.839 54.840 0.059 0.000 0.755 133 L CB -0.826 41.217 42.059 -0.028 0.000 0.904 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N 0.095 122.958 122.820 0.072 0.000 1.858 134 A HA -0.267 4.050 4.320 -0.005 0.000 0.216 134 A C 2.320 179.975 177.584 0.119 0.000 1.190 134 A CA 1.867 53.975 52.037 0.118 0.000 0.617 134 A CB -0.502 18.606 19.000 0.179 0.000 0.827 134 A HN 0.267 nan 8.150 nan 0.000 0.443 135 R N -0.045 120.532 120.500 0.128 0.000 2.080 135 R HA -0.106 4.230 4.340 -0.005 0.000 0.236 135 R C 1.842 178.234 176.300 0.153 0.000 1.137 135 R CA 2.412 58.608 56.100 0.161 0.000 0.943 135 R CB -1.181 29.258 30.300 0.232 0.000 0.846 135 R HN 0.295 nan 8.270 nan 0.000 0.431 136 V N 0.377 120.382 119.914 0.152 0.000 2.535 136 V HA -0.008 4.109 4.120 -0.005 0.000 0.246 136 V C 1.420 177.546 176.094 0.054 0.000 1.045 136 V CA 1.646 63.999 62.300 0.088 0.000 1.058 136 V CB -0.300 31.553 31.823 0.051 0.000 0.689 136 V HN 0.262 nan 8.190 nan 0.000 0.461 137 E N -0.421 119.810 120.200 0.052 0.000 2.526 137 E HA 0.230 4.577 4.350 -0.005 0.000 0.208 137 E C 0.104 176.729 176.600 0.042 0.000 0.997 137 E CA -0.271 56.150 56.400 0.035 0.000 0.961 137 E CB 0.345 30.053 29.700 0.014 0.000 1.030 137 E HN 0.454 nan 8.360 nan 0.000 0.483 138 R N 0.240 120.777 120.500 0.062 0.000 3.188 138 R HA -0.146 4.191 4.340 -0.005 0.000 0.247 138 R C 0.143 176.480 176.300 0.062 0.000 0.918 138 R CA 0.671 56.814 56.100 0.072 0.000 0.629 138 R CB -2.437 27.905 30.300 0.069 0.000 1.087 138 R HN 0.056 nan 8.270 nan 0.000 0.462 139 V N -2.682 117.270 119.914 0.063 0.000 3.113 139 V HA 0.724 4.841 4.120 -0.005 0.000 0.316 139 V C 0.705 176.866 176.094 0.110 0.000 1.125 139 V CA -1.271 61.065 62.300 0.060 0.000 1.026 139 V CB 2.510 34.344 31.823 0.018 0.000 1.080 139 V HN 0.166 nan 8.190 nan 0.000 0.444 140 I N 1.428 122.069 120.570 0.119 0.000 2.365 140 I HA 0.489 4.656 4.170 -0.005 0.000 0.291 140 I C -0.534 175.704 176.117 0.201 0.000 1.004 140 I CA -0.513 60.892 61.300 0.174 0.000 1.311 140 I CB 1.731 39.817 38.000 0.144 0.000 1.401 140 I HN 0.427 nan 8.210 nan 0.000 0.491 141 V N 7.300 127.403 119.914 0.316 0.000 2.417 141 V HA 0.466 4.582 4.120 -0.005 0.000 0.291 141 V C -0.143 176.266 176.094 0.525 0.000 1.024 141 V CA -0.647 61.893 62.300 0.400 0.000 0.861 141 V CB 1.881 33.938 31.823 0.391 0.000 0.985 141 V HN 0.382 nan 8.190 nan 0.000 0.436 142 V N 3.977 124.158 119.914 0.444 0.000 2.680 142 V HA 0.802 4.919 4.120 -0.005 0.000 0.309 142 V C -0.097 176.258 176.094 0.435 0.000 1.052 142 V CA -0.314 62.206 62.300 0.367 0.000 0.908 142 V CB 2.348 34.296 31.823 0.208 0.000 1.001 142 V HN 1.039 nan 8.190 nan 0.000 0.431 143 S N 5.033 120.984 115.700 0.419 0.000 2.595 143 S HA 0.924 5.390 4.470 -0.005 0.000 0.281 143 S C -0.850 173.905 174.600 0.258 0.000 1.117 143 S CA -0.829 57.617 58.200 0.409 0.000 0.873 143 S CB 2.492 66.062 63.200 0.617 0.000 1.108 143 S HN 0.893 nan 8.310 nan 0.000 0.477 144 M N 0.819 120.556 119.600 0.228 0.000 2.631 144 M HA 0.667 5.144 4.480 -0.005 0.000 0.288 144 M C -2.123 174.411 176.300 0.390 0.000 1.260 144 M CA -0.579 54.838 55.300 0.196 0.000 0.842 144 M CB 1.252 33.802 32.600 -0.083 0.000 1.743 144 M HN 0.578 nan 8.290 nan 0.000 0.461 145 N N 1.810 120.784 118.700 0.456 0.000 2.443 145 N HA 0.686 5.423 4.740 -0.005 0.000 0.295 145 N C -1.548 174.216 175.510 0.423 0.000 1.076 145 N CA -0.017 53.339 53.050 0.510 0.000 0.919 145 N CB 1.056 39.754 38.487 0.352 0.000 1.176 145 N HN 0.720 nan 8.380 nan 0.000 0.487 146 Y N -1.766 118.711 120.300 0.295 0.000 2.545 146 Y HA 0.588 5.135 4.550 -0.005 0.000 0.348 146 Y C 0.107 176.100 175.900 0.155 0.000 1.002 146 Y CA -1.353 56.844 58.100 0.162 0.000 1.039 146 Y CB 0.965 39.446 38.460 0.035 0.000 1.271 146 Y HN 0.179 nan 8.280 nan 0.000 0.467 147 R N 1.776 122.357 120.500 0.135 0.000 2.585 147 R HA 0.404 4.741 4.340 -0.005 0.000 0.275 147 R C -0.091 176.228 176.300 0.032 0.000 1.018 147 R CA 0.109 56.213 56.100 0.007 0.000 1.072 147 R CB 0.629 30.884 30.300 -0.076 0.000 0.953 147 R HN 0.734 nan 8.270 nan 0.000 0.419 148 V N -0.015 119.944 119.914 0.074 0.000 3.182 148 V HA 0.862 4.979 4.120 -0.005 0.000 0.311 148 V C 0.712 176.957 176.094 0.252 0.000 1.221 148 V CA -0.235 62.238 62.300 0.290 0.000 1.060 148 V CB 1.048 33.042 31.823 0.284 0.000 1.164 148 V HN 0.964 nan 8.190 nan 0.000 0.466 149 G N -0.124 108.922 108.800 0.411 0.000 2.625 149 G HA2 0.017 3.974 3.960 -0.005 0.000 0.311 149 G HA3 0.017 3.974 3.960 -0.005 0.000 0.311 149 G C 1.111 176.101 174.900 0.149 0.000 1.324 149 G CA 1.204 46.488 45.100 0.307 0.000 0.918 149 G HN 2.331 nan 8.290 nan 0.000 0.556 150 A N -1.071 121.593 122.820 -0.260 0.000 1.954 150 A HA -0.165 4.152 4.320 -0.005 0.000 0.222 150 A C 2.679 180.238 177.584 -0.043 0.000 1.199 150 A CA 2.583 54.231 52.037 -0.648 0.000 0.657 150 A CB -0.472 17.957 19.000 -0.951 0.000 0.823 150 A HN 1.141 nan 8.150 nan 0.000 0.463 151 L N -1.617 119.599 121.223 -0.013 0.000 2.261 151 L HA -0.133 4.204 4.340 -0.005 0.000 0.216 151 L C 2.343 179.182 176.870 -0.053 0.000 1.114 151 L CA 0.987 55.803 54.840 -0.041 0.000 0.777 151 L CB -0.333 41.646 42.059 -0.133 0.000 0.910 151 L HN 0.564 nan 8.230 nan 0.000 0.440 152 G N -2.463 106.269 108.800 -0.112 0.000 2.944 152 G HA2 0.074 4.031 3.960 -0.005 0.000 0.223 152 G HA3 0.074 4.031 3.960 -0.005 0.000 0.223 152 G C 0.555 174.955 174.900 -0.834 0.000 1.071 152 G CA -0.091 44.737 45.100 -0.453 0.000 0.806 152 G HN 0.250 nan 8.290 nan 0.000 0.538 153 F N -0.192 119.865 119.950 0.180 0.000 2.901 153 F HA 0.422 4.946 4.527 -0.006 0.000 0.329 153 F C 0.135 176.081 175.800 0.244 0.000 1.185 153 F CA -1.187 56.916 58.000 0.172 0.000 1.114 153 F CB 0.325 39.417 39.000 0.153 0.000 1.199 153 F HN -0.068 nan 8.300 nan 0.000 0.513 154 L N 2.287 123.688 121.223 0.297 0.000 2.499 154 L HA 0.548 4.885 4.340 -0.005 0.000 0.273 154 L C 0.134 177.096 176.870 0.152 0.000 1.195 154 L CA 0.187 55.157 54.840 0.217 0.000 0.882 154 L CB 0.362 42.330 42.059 -0.153 0.000 1.133 154 L HN 0.177 nan 8.230 nan 0.000 0.483 155 A N 6.010 128.927 122.820 0.162 0.000 2.335 155 A HA 0.664 4.980 4.320 -0.005 0.000 0.304 155 A C -1.283 176.327 177.584 0.043 0.000 1.118 155 A CA -0.484 51.611 52.037 0.097 0.000 0.757 155 A CB 1.011 20.075 19.000 0.106 0.000 1.188 155 A HN 0.622 nan 8.150 nan 0.000 0.460 156 L N 4.560 125.793 121.223 0.016 0.000 2.433 156 L HA 0.436 4.773 4.340 -0.005 0.000 0.256 156 L C -2.516 174.367 176.870 0.021 0.000 1.063 156 L CA -1.837 53.007 54.840 0.007 0.000 0.922 156 L CB 1.411 43.455 42.059 -0.024 0.000 1.238 156 L HN 0.357 nan 8.230 nan 0.000 0.466 157 P HA 0.142 nan 4.420 nan 0.000 0.255 157 P C 0.964 178.283 177.300 0.032 0.000 1.161 157 P CA 1.140 64.263 63.100 0.038 0.000 0.768 157 P CB 0.439 32.163 31.700 0.040 0.000 0.746 158 G N 2.667 111.489 108.800 0.036 0.000 2.234 158 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.260 158 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.260 158 G C 0.500 175.412 174.900 0.020 0.000 0.987 158 G CA -0.230 44.887 45.100 0.029 0.000 0.625 158 G HN 0.634 nan 8.290 nan 0.000 0.532 159 N N 1.483 120.193 118.700 0.017 0.000 2.402 159 N HA 0.391 5.128 4.740 -0.005 0.000 0.252 159 N C -1.232 174.283 175.510 0.008 0.000 1.118 159 N CA -1.783 51.273 53.050 0.010 0.000 0.945 159 N CB 1.404 39.893 38.487 0.005 0.000 1.147 159 N HN 0.053 nan 8.380 nan 0.000 0.495 160 P HA -0.056 nan 4.420 nan 0.000 0.231 160 P C 0.667 177.970 177.300 0.006 0.000 1.158 160 P CA 0.836 63.935 63.100 -0.002 0.000 0.763 160 P CB 0.530 32.226 31.700 -0.007 0.000 0.805 161 E N -0.322 119.886 120.200 0.014 0.000 2.112 161 E HA 0.051 4.398 4.350 -0.005 0.000 0.190 161 E C 1.000 177.628 176.600 0.046 0.000 0.979 161 E CA 0.761 57.180 56.400 0.032 0.000 0.814 161 E CB -0.153 29.562 29.700 0.024 0.000 0.762 161 E HN 0.118 nan 8.360 nan 0.000 0.460 162 A N 1.800 124.624 122.820 0.006 0.000 3.216 162 A HA 0.299 4.615 4.320 -0.005 0.000 0.321 162 A C -2.127 175.466 177.584 0.014 0.000 1.042 162 A CA -0.984 51.044 52.037 -0.014 0.000 0.838 162 A CB 0.705 19.611 19.000 -0.156 0.000 1.136 162 A HN -0.106 nan 8.150 nan 0.000 0.483 163 P HA 0.160 nan 4.420 nan 0.000 0.241 163 P C 0.869 178.227 177.300 0.096 0.000 1.191 163 P CA 1.474 64.605 63.100 0.051 0.000 0.771 163 P CB 0.120 31.836 31.700 0.027 0.000 0.929 164 G N 1.323 110.191 108.800 0.113 0.000 2.758 164 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.686 164 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.686 164 G C -0.108 174.921 174.900 0.214 0.000 1.389 164 G CA -0.305 44.893 45.100 0.164 0.000 0.845 164 G HN 0.190 nan 8.290 nan 0.000 0.572 165 N N -1.507 117.356 118.700 0.272 0.000 2.741 165 N HA -0.217 4.520 4.740 -0.005 0.000 0.250 165 N C 1.458 177.059 175.510 0.152 0.000 1.115 165 N CA 1.909 55.102 53.050 0.238 0.000 0.724 165 N CB -1.099 37.424 38.487 0.060 0.000 1.090 165 N HN 0.677 nan 8.380 nan 0.000 0.558 166 M N -0.383 119.236 119.600 0.032 0.000 2.175 166 M HA 0.027 4.503 4.480 -0.005 0.000 0.264 166 M C 2.393 178.661 176.300 -0.052 0.000 1.063 166 M CA 2.078 57.407 55.300 0.047 0.000 1.119 166 M CB -0.431 32.155 32.600 -0.022 0.000 1.377 166 M HN 0.342 nan 8.290 nan 0.000 0.415 167 G N -0.218 108.340 108.800 -0.402 0.000 2.422 167 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.218 167 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.218 167 G C 1.603 176.468 174.900 -0.059 0.000 1.146 167 G CA 0.687 45.653 45.100 -0.222 0.000 0.769 167 G HN 0.384 nan 8.290 nan 0.000 0.547 168 L N -0.951 120.189 121.223 -0.138 0.000 2.046 168 L HA 0.026 4.362 4.340 -0.005 0.000 0.208 168 L C 2.690 179.267 176.870 -0.488 0.000 1.077 168 L CA 0.836 55.370 54.840 -0.510 0.000 0.747 168 L CB -0.338 41.070 42.059 -1.086 0.000 0.896 168 L HN 0.187 nan 8.230 nan 0.000 0.432 169 F N 0.210 120.030 119.950 -0.218 0.000 2.234 169 F HA -0.224 4.299 4.527 -0.006 0.000 0.299 169 F C 2.295 178.145 175.800 0.082 0.000 1.087 169 F CA 1.020 59.021 58.000 0.000 0.000 1.340 169 F CB -0.252 38.767 39.000 0.032 0.000 1.031 169 F HN 0.148 nan 8.300 nan 0.000 0.500 170 D N 0.276 120.819 120.400 0.238 0.000 2.108 170 D HA -0.226 4.411 4.640 -0.005 0.000 0.190 170 D C 2.176 178.612 176.300 0.225 0.000 0.995 170 D CA 1.539 55.717 54.000 0.297 0.000 0.834 170 D CB -0.810 40.173 40.800 0.305 0.000 0.967 170 D HN 0.342 nan 8.370 nan 0.000 0.446 171 Q N 0.297 120.150 119.800 0.088 0.000 2.082 171 Q HA -0.286 4.051 4.340 -0.005 0.000 0.211 171 Q C 2.284 178.307 176.000 0.038 0.000 1.002 171 Q CA 1.858 57.651 55.803 -0.016 0.000 0.868 171 Q CB -0.327 28.375 28.738 -0.060 0.000 0.931 171 Q HN 0.416 nan 8.270 nan 0.000 0.414 172 Q N 0.237 120.157 119.800 0.200 0.000 2.096 172 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 172 Q C 2.058 178.176 176.000 0.198 0.000 0.982 172 Q CA 1.097 57.061 55.803 0.268 0.000 0.850 172 Q CB -0.065 28.908 28.738 0.391 0.000 0.901 172 Q HN 0.295 nan 8.270 nan 0.000 0.422 173 L N 0.410 121.772 121.223 0.230 0.000 2.141 173 L HA -0.049 4.288 4.340 -0.005 0.000 0.209 173 L C 2.150 179.105 176.870 0.141 0.000 1.094 173 L CA 2.019 57.007 54.840 0.247 0.000 0.763 173 L CB -0.975 41.291 42.059 0.346 0.000 0.908 173 L HN 0.277 nan 8.230 nan 0.000 0.437 174 A N -0.601 122.138 122.820 -0.135 0.000 1.933 174 A HA -0.176 4.140 4.320 -0.005 0.000 0.218 174 A C 2.235 179.795 177.584 -0.040 0.000 1.175 174 A CA 1.910 53.706 52.037 -0.402 0.000 0.628 174 A CB -0.737 17.867 19.000 -0.659 0.000 0.814 174 A HN 0.488 nan 8.150 nan 0.000 0.444 175 L N -1.379 119.842 121.223 -0.004 0.000 2.027 175 L HA -0.241 4.095 4.340 -0.005 0.000 0.206 175 L C 2.858 179.800 176.870 0.119 0.000 1.074 175 L CA 1.747 56.617 54.840 0.049 0.000 0.745 175 L CB -0.819 41.247 42.059 0.013 0.000 0.898 175 L HN 0.455 nan 8.230 nan 0.000 0.433 176 Q N -0.782 119.103 119.800 0.142 0.000 2.152 176 Q HA -0.279 4.058 4.340 -0.005 0.000 0.206 176 Q C 2.013 178.098 176.000 0.142 0.000 0.985 176 Q CA 2.245 58.131 55.803 0.138 0.000 0.863 176 Q CB -0.254 28.578 28.738 0.157 0.000 0.904 176 Q HN 0.510 nan 8.270 nan 0.000 0.422 177 W N -0.241 121.072 121.300 0.021 0.000 2.353 177 W HA -0.240 4.417 4.660 -0.005 0.000 0.319 177 W C 1.876 178.396 176.519 0.002 0.000 1.207 177 W CA 1.617 58.975 57.345 0.021 0.000 1.291 177 W CB -0.419 29.048 29.460 0.011 0.000 1.159 177 W HN -0.117 nan 8.180 nan 0.000 0.478 178 V N 1.091 121.205 119.914 0.332 0.000 2.380 178 V HA -0.379 3.737 4.120 -0.005 0.000 0.251 178 V C 2.516 178.579 176.094 -0.051 0.000 1.063 178 V CA 2.139 64.525 62.300 0.142 0.000 1.055 178 V CB -1.165 30.769 31.823 0.185 0.000 0.657 178 V HN 0.265 nan 8.190 nan 0.000 0.455 179 Q N 0.128 119.924 119.800 -0.007 0.000 2.096 179 Q HA -0.196 4.140 4.340 -0.005 0.000 0.204 179 Q C 2.284 178.227 176.000 -0.095 0.000 0.982 179 Q CA 1.690 57.479 55.803 -0.024 0.000 0.850 179 Q CB -0.286 28.465 28.738 0.021 0.000 0.901 179 Q HN 0.620 nan 8.270 nan 0.000 0.422 180 K N -0.356 119.941 120.400 -0.171 0.000 2.305 180 K HA 0.048 4.365 4.320 -0.005 0.000 0.199 180 K C 1.282 177.699 176.600 -0.306 0.000 1.047 180 K CA 0.508 56.669 56.287 -0.209 0.000 0.976 180 K CB 0.370 32.751 32.500 -0.198 0.000 0.765 180 K HN 0.138 nan 8.250 nan 0.000 0.474 181 N N -0.075 118.334 118.700 -0.485 0.000 2.360 181 N HA 0.003 4.739 4.740 -0.005 0.000 0.211 181 N C 1.441 176.809 175.510 -0.238 0.000 1.147 181 N CA 0.181 52.916 53.050 -0.525 0.000 0.866 181 N CB 0.311 38.078 38.487 -1.200 0.000 1.206 181 N HN -0.030 nan 8.380 nan 0.000 0.478 182 I N 2.612 123.047 120.570 -0.225 0.000 2.335 182 I HA -0.166 4.001 4.170 -0.005 0.000 0.251 182 I C 2.165 178.345 176.117 0.105 0.000 1.129 182 I CA 0.663 61.938 61.300 -0.041 0.000 1.402 182 I CB -0.285 37.698 38.000 -0.029 0.000 1.069 182 I HN 0.086 nan 8.210 nan 0.000 0.424 183 A N 0.504 123.341 122.820 0.029 0.000 1.892 183 A HA -0.260 4.056 4.320 -0.005 0.000 0.218 183 A C 2.531 180.149 177.584 0.057 0.000 1.188 183 A CA 2.115 54.173 52.037 0.035 0.000 0.631 183 A CB -1.396 17.599 19.000 -0.007 0.000 0.822 183 A HN 0.522 nan 8.150 nan 0.000 0.447 184 A N -1.560 121.284 122.820 0.040 0.000 2.032 184 A HA -0.060 4.257 4.320 -0.005 0.000 0.221 184 A C 1.594 179.098 177.584 -0.134 0.000 1.165 184 A CA 1.645 53.642 52.037 -0.066 0.000 0.645 184 A CB -0.719 18.186 19.000 -0.160 0.000 0.807 184 A HN 0.530 nan 8.150 nan 0.000 0.453 185 F N -1.254 118.650 119.950 -0.076 0.000 2.727 185 F HA 0.396 4.920 4.527 -0.005 0.000 0.302 185 F C 1.753 177.553 175.800 0.000 0.000 1.097 185 F CA 0.161 58.128 58.000 -0.055 0.000 1.330 185 F CB -0.094 38.852 39.000 -0.090 0.000 1.084 185 F HN 0.324 nan 8.300 nan 0.000 0.578 186 G N 0.281 109.175 108.800 0.157 0.000 2.132 186 G HA2 -0.158 3.798 3.960 -0.005 0.000 0.234 186 G HA3 -0.158 3.798 3.960 -0.005 0.000 0.234 186 G C 0.613 175.576 174.900 0.105 0.000 0.989 186 G CA -0.250 44.914 45.100 0.106 0.000 0.676 186 G HN 0.741 nan 8.290 nan 0.000 0.522 187 G N -0.443 108.427 108.800 0.116 0.000 2.476 187 G HA2 0.467 4.424 3.960 -0.005 0.000 0.269 187 G HA3 0.467 4.424 3.960 -0.005 0.000 0.269 187 G C -0.108 174.823 174.900 0.052 0.000 1.195 187 G CA 0.034 45.183 45.100 0.082 0.000 0.843 187 G HN 0.539 nan 8.290 nan 0.000 0.545 188 N N 1.842 120.565 118.700 0.039 0.000 2.527 188 N HA 0.290 5.027 4.740 -0.005 0.000 0.236 188 N C -1.113 174.409 175.510 0.020 0.000 0.999 188 N CA -2.531 50.533 53.050 0.024 0.000 0.935 188 N CB 1.912 40.410 38.487 0.019 0.000 1.132 188 N HN 0.088 nan 8.380 nan 0.000 0.511 189 P HA -0.147 nan 4.420 nan 0.000 0.220 189 P C 0.434 177.745 177.300 0.017 0.000 1.144 189 P CA 1.133 64.243 63.100 0.016 0.000 0.800 189 P CB 0.500 32.200 31.700 0.001 0.000 0.772 190 K N -0.523 119.882 120.400 0.007 0.000 2.418 190 K HA 0.067 4.384 4.320 -0.005 0.000 0.195 190 K C 1.113 177.709 176.600 -0.007 0.000 1.035 190 K CA 0.422 56.708 56.287 -0.002 0.000 1.003 190 K CB -0.027 32.470 32.500 -0.005 0.000 0.793 190 K HN -0.038 nan 8.250 nan 0.000 0.494 191 S N 0.829 116.528 115.700 -0.002 0.000 2.150 191 S HA 0.340 4.807 4.470 -0.005 0.000 0.171 191 S C -1.184 173.416 174.600 0.000 0.000 1.620 191 S CA -0.705 57.483 58.200 -0.019 0.000 1.190 191 S CB 0.161 63.338 63.200 -0.039 0.000 1.102 191 S HN -0.131 nan 8.310 nan 0.000 0.464 192 V N 3.803 123.739 119.914 0.037 0.000 2.487 192 V HA 0.541 4.658 4.120 -0.005 0.000 0.298 192 V C -0.064 176.117 176.094 0.145 0.000 1.028 192 V CA -0.489 61.866 62.300 0.091 0.000 0.860 192 V CB 2.035 33.939 31.823 0.135 0.000 0.991 192 V HN 0.691 nan 8.190 nan 0.000 0.427 193 T N 6.487 121.110 114.554 0.116 0.000 2.786 193 T HA 0.572 4.919 4.350 -0.005 0.000 0.283 193 T C -0.249 174.554 174.700 0.172 0.000 0.992 193 T CA -0.329 61.861 62.100 0.151 0.000 0.954 193 T CB 0.798 69.701 68.868 0.059 0.000 0.934 193 T HN 0.344 nan 8.240 nan 0.000 0.440 194 L N 4.851 126.169 121.223 0.158 0.000 2.371 194 L HA 0.663 5.000 4.340 -0.005 0.000 0.272 194 L C -0.366 176.672 176.870 0.280 0.000 1.124 194 L CA -0.685 54.209 54.840 0.090 0.000 0.816 194 L CB 0.267 42.164 42.059 -0.270 0.000 1.129 194 L HN 0.614 nan 8.230 nan 0.000 0.448 195 F N 0.277 120.215 119.950 -0.020 0.000 2.619 195 F HA 0.936 5.460 4.527 -0.005 0.000 0.308 195 F C -0.356 175.293 175.800 -0.250 0.000 1.097 195 F CA -1.463 56.537 58.000 -0.000 0.000 0.953 195 F CB 1.304 40.430 39.000 0.210 0.000 1.287 195 F HN 0.496 nan 8.300 nan 0.000 0.446 196 G N 0.800 109.294 108.800 -0.510 0.000 2.663 196 G HA2 0.556 4.512 3.960 -0.005 0.000 0.299 196 G HA3 0.556 4.512 3.960 -0.005 0.000 0.299 196 G C -2.360 172.202 174.900 -0.564 0.000 1.372 196 G CA -0.745 43.668 45.100 -1.145 0.000 0.781 196 G HN 0.879 nan 8.290 nan 0.000 0.491 197 E N -0.412 119.488 120.200 -0.500 0.000 2.383 197 E HA 0.575 4.922 4.350 -0.005 0.000 0.275 197 E C 0.568 177.096 176.600 -0.119 0.000 0.918 197 E CA 0.146 56.472 56.400 -0.124 0.000 0.764 197 E CB 2.294 32.057 29.700 0.105 0.000 1.252 197 E HN 0.759 nan 8.360 nan 0.000 0.449 198 S N 1.748 117.446 115.700 -0.004 0.000 4.108 198 S HA -0.405 4.062 4.470 -0.005 0.000 0.550 198 S C 1.491 176.145 174.600 0.089 0.000 1.916 198 S CA 2.544 60.804 58.200 0.102 0.000 4.207 198 S CB -1.475 61.731 63.200 0.010 0.000 0.522 198 S HN 0.962 nan 8.310 nan 0.000 0.534 199 A N 1.030 123.750 122.820 -0.166 0.000 2.076 199 A HA 0.144 4.461 4.320 -0.005 0.000 0.220 199 A C 2.339 179.683 177.584 -0.399 0.000 1.160 199 A CA 2.312 54.101 52.037 -0.413 0.000 0.653 199 A CB -1.480 16.833 19.000 -1.145 0.000 0.801 199 A HN 1.343 nan 8.150 nan 0.000 0.455 200 G N -0.399 108.207 108.800 -0.322 0.000 2.414 200 G HA2 0.028 3.985 3.960 -0.005 0.000 0.215 200 G HA3 0.028 3.985 3.960 -0.005 0.000 0.215 200 G C 1.783 176.489 174.900 -0.322 0.000 1.188 200 G CA 1.309 46.157 45.100 -0.421 0.000 0.783 200 G HN 0.742 nan 8.290 nan 0.000 0.537 201 A N 1.420 124.108 122.820 -0.220 0.000 1.865 201 A HA 0.167 4.483 4.320 -0.005 0.000 0.217 201 A C 2.868 180.382 177.584 -0.116 0.000 1.191 201 A CA 2.664 54.610 52.037 -0.152 0.000 0.623 201 A CB -1.095 17.857 19.000 -0.079 0.000 0.826 201 A HN 0.957 nan 8.150 nan 0.000 0.444 202 A N -0.364 122.446 122.820 -0.017 0.000 1.958 202 A HA -0.167 4.149 4.320 -0.005 0.000 0.221 202 A C 2.439 180.062 177.584 0.065 0.000 1.178 202 A CA 2.473 54.527 52.037 0.029 0.000 0.642 202 A CB -0.966 18.154 19.000 0.200 0.000 0.816 202 A HN 0.533 nan 8.150 nan 0.000 0.453 203 S N -0.544 115.183 115.700 0.046 0.000 2.355 203 S HA -0.115 4.352 4.470 -0.005 0.000 0.222 203 S C 1.865 176.502 174.600 0.061 0.000 1.031 203 S CA 1.218 59.435 58.200 0.029 0.000 0.993 203 S CB -0.675 62.471 63.200 -0.089 0.000 0.859 203 S HN 0.339 nan 8.310 nan 0.000 0.453 204 V N 2.798 122.699 119.914 -0.023 0.000 2.278 204 V HA -0.250 3.866 4.120 -0.005 0.000 0.251 204 V C 2.858 178.965 176.094 0.022 0.000 1.062 204 V CA 2.193 64.471 62.300 -0.038 0.000 1.038 204 V CB -1.175 30.572 31.823 -0.126 0.000 0.646 204 V HN 0.741 nan 8.190 nan 0.000 0.447 205 S N -0.443 115.235 115.700 -0.036 0.000 2.383 205 S HA -0.140 4.327 4.470 -0.005 0.000 0.227 205 S C 1.971 176.653 174.600 0.137 0.000 1.026 205 S CA 1.550 59.750 58.200 -0.000 0.000 0.981 205 S CB -0.615 62.441 63.200 -0.241 0.000 0.818 205 S HN 0.510 nan 8.310 nan 0.000 0.472 206 L N 0.775 122.042 121.223 0.073 0.000 2.131 206 L HA -0.090 4.247 4.340 -0.005 0.000 0.210 206 L C 2.942 179.822 176.870 0.017 0.000 1.092 206 L CA 1.432 56.278 54.840 0.010 0.000 0.759 206 L CB -0.644 41.418 42.059 0.006 0.000 0.903 206 L HN 0.437 nan 8.230 nan 0.000 0.435 207 H N -0.333 118.803 119.070 0.110 0.000 2.457 207 H HA -0.078 4.475 4.556 -0.005 0.000 0.294 207 H C 2.322 177.804 175.328 0.256 0.000 1.064 207 H CA 1.181 57.281 56.048 0.087 0.000 1.330 207 H CB 0.072 29.769 29.762 -0.109 0.000 1.395 207 H HN 0.349 nan 8.280 nan 0.000 0.541 208 L N 0.341 121.820 121.223 0.427 0.000 2.191 208 L HA -0.151 4.186 4.340 -0.005 0.000 0.212 208 L C 2.255 179.425 176.870 0.500 0.000 1.103 208 L CA 0.725 55.893 54.840 0.547 0.000 0.769 208 L CB -0.165 42.187 42.059 0.489 0.000 0.908 208 L HN 0.200 nan 8.230 nan 0.000 0.438 209 L N -1.861 119.517 121.223 0.258 0.000 2.354 209 L HA 0.053 4.390 4.340 -0.005 0.000 0.212 209 L C 1.438 178.249 176.870 -0.099 0.000 1.091 209 L CA -0.079 54.840 54.840 0.132 0.000 0.828 209 L CB -0.116 41.898 42.059 -0.074 0.000 0.973 209 L HN 0.057 nan 8.230 nan 0.000 0.461 210 S N 1.073 116.586 115.700 -0.311 0.000 2.531 210 S HA 0.139 4.606 4.470 -0.005 0.000 0.279 210 S C -1.294 172.850 174.600 -0.760 0.000 1.305 210 S CA -1.389 56.400 58.200 -0.685 0.000 1.058 210 S CB 0.925 63.282 63.200 -1.404 0.000 0.899 210 S HN -0.031 nan 8.310 nan 0.000 0.493 211 P HA 0.053 nan 4.420 nan 0.000 0.218 211 P C 1.584 178.631 177.300 -0.422 0.000 1.152 211 P CA 1.077 63.663 63.100 -0.858 0.000 0.826 211 P CB -0.405 31.051 31.700 -0.407 0.000 0.790 212 G N 0.090 108.700 108.800 -0.316 0.000 2.499 212 G HA2 -0.223 3.733 3.960 -0.005 0.000 0.221 212 G HA3 -0.223 3.733 3.960 -0.005 0.000 0.221 212 G C 1.468 176.357 174.900 -0.018 0.000 1.109 212 G CA 0.953 45.980 45.100 -0.122 0.000 0.749 212 G HN 0.293 nan 8.290 nan 0.000 0.568 213 S N -0.668 115.017 115.700 -0.026 0.000 2.502 213 S HA 0.117 4.583 4.470 -0.005 0.000 0.215 213 S C 1.731 176.546 174.600 0.358 0.000 1.009 213 S CA -0.285 58.066 58.200 0.252 0.000 0.908 213 S CB -0.104 63.365 63.200 0.449 0.000 0.801 213 S HN 0.405 nan 8.310 nan 0.000 0.505 214 H N 2.431 121.568 119.070 0.112 0.000 2.501 214 H HA -0.064 4.488 4.556 -0.005 0.000 0.296 214 H C 2.051 177.328 175.328 -0.085 0.000 1.115 214 H CA 1.300 57.350 56.048 0.003 0.000 1.242 214 H CB -0.211 29.541 29.762 -0.017 0.000 1.363 214 H HN 0.529 nan 8.280 nan 0.000 0.537 215 S N -1.059 114.705 115.700 0.107 0.000 2.650 215 S HA 0.188 4.654 4.470 -0.005 0.000 0.240 215 S C 1.253 175.888 174.600 0.060 0.000 1.007 215 S CA -0.410 57.808 58.200 0.030 0.000 0.984 215 S CB -0.066 63.159 63.200 0.042 0.000 0.910 215 S HN 0.225 nan 8.310 nan 0.000 0.509 216 L N 1.016 122.337 121.223 0.164 0.000 2.607 216 L HA 0.505 4.841 4.340 -0.005 0.000 0.228 216 L C 0.151 177.215 176.870 0.323 0.000 1.123 216 L CA -0.189 54.785 54.840 0.223 0.000 0.890 216 L CB -0.117 42.090 42.059 0.245 0.000 1.103 216 L HN 0.576 nan 8.230 nan 0.000 0.468 217 F N -4.601 115.373 119.950 0.039 0.000 2.831 217 F HA 0.526 5.050 4.527 -0.005 0.000 0.318 217 F C 0.282 176.103 175.800 0.035 0.000 1.174 217 F CA -0.868 57.149 58.000 0.029 0.000 0.918 217 F CB 0.790 39.802 39.000 0.019 0.000 1.364 217 F HN -0.378 nan 8.300 nan 0.000 0.475 218 T N -0.823 113.729 114.554 -0.004 0.000 3.151 218 T HA 0.405 4.752 4.350 -0.005 0.000 0.239 218 T C 0.513 175.188 174.700 -0.043 0.000 0.979 218 T CA 0.264 62.298 62.100 -0.109 0.000 1.194 218 T CB 0.178 69.022 68.868 -0.039 0.000 0.982 218 T HN 0.462 nan 8.240 nan 0.000 0.428 219 R N -0.016 120.578 120.500 0.155 0.000 2.950 219 R HA 0.835 5.172 4.340 -0.005 0.000 0.253 219 R C -1.574 174.990 176.300 0.440 0.000 1.168 219 R CA -0.791 55.439 56.100 0.218 0.000 1.014 219 R CB 1.840 32.114 30.300 -0.042 0.000 1.228 219 R HN 0.321 nan 8.270 nan 0.000 0.487 220 A N 1.053 124.140 122.820 0.444 0.000 2.520 220 A HA 0.651 4.968 4.320 -0.005 0.000 0.298 220 A C -1.245 176.454 177.584 0.192 0.000 1.051 220 A CA -0.580 51.645 52.037 0.313 0.000 0.690 220 A CB 1.117 20.277 19.000 0.267 0.000 1.281 220 A HN 0.547 nan 8.150 nan 0.000 0.402 221 I N 1.433 122.056 120.570 0.088 0.000 2.545 221 I HA 0.499 4.665 4.170 -0.005 0.000 0.292 221 I C -1.399 174.719 176.117 0.001 0.000 1.040 221 I CA -0.760 60.502 61.300 -0.063 0.000 1.068 221 I CB 2.149 40.108 38.000 -0.069 0.000 1.251 221 I HN 0.413 nan 8.210 nan 0.000 0.424 222 L N 5.873 127.067 121.223 -0.048 0.000 2.427 222 L HA 0.390 4.727 4.340 -0.005 0.000 0.264 222 L C -0.671 176.193 176.870 -0.010 0.000 0.989 222 L CA -0.242 54.553 54.840 -0.076 0.000 0.865 222 L CB 1.550 43.487 42.059 -0.202 0.000 1.209 222 L HN 0.503 nan 8.230 nan 0.000 0.430 223 Q N 1.688 121.537 119.800 0.081 0.000 2.314 223 Q HA 0.501 4.837 4.340 -0.005 0.000 0.259 223 Q C 0.023 176.061 176.000 0.063 0.000 0.951 223 Q CA -0.676 55.228 55.803 0.168 0.000 0.909 223 Q CB 1.418 30.346 28.738 0.316 0.000 1.236 223 Q HN 0.554 nan 8.270 nan 0.000 0.444 224 S N 1.411 117.125 115.700 0.024 0.000 3.292 224 S HA -0.112 4.355 4.470 -0.005 0.000 0.360 224 S C 0.098 174.812 174.600 0.190 0.000 0.930 224 S CA 0.511 58.738 58.200 0.045 0.000 1.317 224 S CB -1.230 61.939 63.200 -0.053 0.000 0.920 224 S HN 1.046 nan 8.310 nan 0.000 0.540 225 G N -0.216 108.682 108.800 0.163 0.000 2.358 225 G HA2 0.560 4.517 3.960 -0.005 0.000 0.301 225 G HA3 0.560 4.517 3.960 -0.005 0.000 0.301 225 G C -1.069 173.770 174.900 -0.102 0.000 1.539 225 G CA -0.067 45.163 45.100 0.216 0.000 0.893 225 G HN 1.427 nan 8.290 nan 0.000 0.636 226 S N -0.801 114.742 115.700 -0.261 0.000 2.580 226 S HA 0.489 4.956 4.470 -0.005 0.000 0.281 226 S C 0.493 174.774 174.600 -0.531 0.000 1.129 226 S CA -0.151 57.735 58.200 -0.522 0.000 0.862 226 S CB 0.875 63.678 63.200 -0.661 0.000 1.090 226 S HN 2.027 nan 8.310 nan 0.000 0.451 227 F N 2.043 121.758 119.950 -0.390 0.000 2.161 227 F HA -0.112 4.412 4.527 -0.006 0.000 0.300 227 F C 1.830 177.433 175.800 -0.328 0.000 1.089 227 F CA 1.635 59.451 58.000 -0.307 0.000 1.282 227 F CB -0.633 38.262 39.000 -0.175 0.000 1.010 227 F HN 0.688 nan 8.300 nan 0.000 0.485 228 N N 1.843 119.897 118.700 -1.076 0.000 2.609 228 N HA 0.002 4.738 4.740 -0.005 0.000 0.190 228 N C 0.409 175.604 175.510 -0.525 0.000 1.157 228 N CA 0.669 53.312 53.050 -0.679 0.000 0.918 228 N CB -0.777 37.272 38.487 -0.730 0.000 0.978 228 N HN 0.480 nan 8.380 nan 0.000 0.448 229 A N 1.816 124.207 122.820 -0.716 0.000 2.407 229 A HA 0.307 4.624 4.320 -0.005 0.000 0.248 229 A C -0.928 176.104 177.584 -0.921 0.000 1.082 229 A CA -1.184 50.279 52.037 -0.956 0.000 0.785 229 A CB 0.452 18.540 19.000 -1.520 0.000 1.020 229 A HN 0.101 nan 8.150 nan 0.000 0.489 230 P HA -0.141 nan 4.420 nan 0.000 0.218 230 P C 1.097 178.187 177.300 -0.350 0.000 1.148 230 P CA 1.497 64.307 63.100 -0.484 0.000 0.822 230 P CB -0.142 31.225 31.700 -0.555 0.000 0.784 231 W N -1.234 119.878 121.300 -0.314 0.000 3.256 231 W HA 0.548 5.205 4.660 -0.006 0.000 0.269 231 W C 1.066 177.511 176.519 -0.122 0.000 1.310 231 W CA 0.302 57.514 57.345 -0.223 0.000 1.673 231 W CB -1.069 28.217 29.460 -0.291 0.000 1.115 231 W HN -0.102 nan 8.180 nan 0.000 0.686 232 A N 1.102 123.723 122.820 -0.331 0.000 1.997 232 A HA 0.328 4.645 4.320 -0.005 0.000 0.212 232 A C 0.741 178.234 177.584 -0.152 0.000 1.178 232 A CA 0.758 52.672 52.037 -0.204 0.000 0.698 232 A CB -0.290 18.326 19.000 -0.639 0.000 0.842 232 A HN 0.003 nan 8.150 nan 0.000 0.458 233 V N 0.034 119.855 119.914 -0.155 0.000 2.823 233 V HA 0.501 4.618 4.120 -0.005 0.000 0.312 233 V C -0.549 175.480 176.094 -0.109 0.000 1.072 233 V CA -0.578 61.633 62.300 -0.147 0.000 0.937 233 V CB 1.925 33.693 31.823 -0.092 0.000 1.013 233 V HN 0.208 nan 8.190 nan 0.000 0.430 234 T N 2.021 116.505 114.554 -0.115 0.000 2.855 234 T HA 0.457 4.804 4.350 -0.005 0.000 0.281 234 T C 0.099 174.769 174.700 -0.051 0.000 1.007 234 T CA -0.470 61.578 62.100 -0.087 0.000 1.009 234 T CB 1.534 70.333 68.868 -0.116 0.000 0.983 234 T HN 0.931 nan 8.240 nan 0.000 0.455 235 S N 2.193 117.880 115.700 -0.022 0.000 2.576 235 S HA 0.183 4.649 4.470 -0.005 0.000 0.276 235 S C 1.247 175.866 174.600 0.030 0.000 1.339 235 S CA -0.757 57.456 58.200 0.022 0.000 1.039 235 S CB 0.362 63.603 63.200 0.069 0.000 0.902 235 S HN 0.557 nan 8.310 nan 0.000 0.516 236 L N 2.090 123.345 121.223 0.053 0.000 2.447 236 L HA -0.018 4.319 4.340 -0.005 0.000 0.225 236 L C 1.745 178.686 176.870 0.117 0.000 1.148 236 L CA 1.525 56.403 54.840 0.063 0.000 0.808 236 L CB -0.841 41.254 42.059 0.061 0.000 0.928 236 L HN 0.922 nan 8.230 nan 0.000 0.448 237 Y N -0.239 120.052 120.300 -0.014 0.000 2.177 237 Y HA -0.185 4.362 4.550 -0.005 0.000 0.291 237 Y C 2.314 178.201 175.900 -0.022 0.000 1.117 237 Y CA 1.441 59.533 58.100 -0.012 0.000 1.114 237 Y CB 0.090 38.546 38.460 -0.008 0.000 1.017 237 Y HN 0.205 nan 8.280 nan 0.000 0.505 238 E N 0.935 120.981 120.200 -0.257 0.000 2.118 238 E HA -0.225 4.122 4.350 -0.005 0.000 0.195 238 E C 2.288 178.747 176.600 -0.234 0.000 0.992 238 E CA 1.041 57.231 56.400 -0.350 0.000 0.804 238 E CB -0.345 29.213 29.700 -0.236 0.000 0.741 238 E HN 0.597 nan 8.360 nan 0.000 0.458 239 A N 1.736 124.474 122.820 -0.137 0.000 1.903 239 A HA -0.293 4.024 4.320 -0.005 0.000 0.219 239 A C 2.115 179.656 177.584 -0.071 0.000 1.191 239 A CA 1.741 53.719 52.037 -0.098 0.000 0.638 239 A CB -0.455 18.528 19.000 -0.027 0.000 0.823 239 A HN 0.088 nan 8.150 nan 0.000 0.451 240 R N -1.289 119.185 120.500 -0.044 0.000 2.055 240 R HA -0.126 4.211 4.340 -0.005 0.000 0.228 240 R C 2.219 178.485 176.300 -0.057 0.000 1.143 240 R CA 1.434 57.525 56.100 -0.015 0.000 0.945 240 R CB -0.718 29.610 30.300 0.045 0.000 0.841 240 R HN 0.633 nan 8.270 nan 0.000 0.429 241 N N 0.789 119.400 118.700 -0.148 0.000 2.133 241 N HA -0.210 4.527 4.740 -0.005 0.000 0.193 241 N C 1.676 177.119 175.510 -0.112 0.000 1.012 241 N CA 1.653 54.601 53.050 -0.170 0.000 0.871 241 N CB 0.020 38.292 38.487 -0.359 0.000 1.011 241 N HN 0.146 nan 8.380 nan 0.000 0.435 242 R N -1.604 118.809 120.500 -0.145 0.000 2.127 242 R HA 0.100 4.437 4.340 -0.005 0.000 0.217 242 R C 1.917 178.235 176.300 0.030 0.000 1.074 242 R CA 1.353 57.369 56.100 -0.139 0.000 0.991 242 R CB -0.198 29.857 30.300 -0.409 0.000 0.895 242 R HN 0.189 nan 8.270 nan 0.000 0.450 243 T N 1.536 116.121 114.554 0.052 0.000 2.821 243 T HA -0.031 4.316 4.350 -0.005 0.000 0.267 243 T C 1.786 176.528 174.700 0.070 0.000 1.046 243 T CA 0.935 63.108 62.100 0.122 0.000 1.139 243 T CB -0.021 68.884 68.868 0.062 0.000 0.871 243 T HN 0.103 nan 8.240 nan 0.000 0.454 244 L N 0.919 122.164 121.223 0.037 0.000 2.044 244 L HA -0.055 4.282 4.340 -0.005 0.000 0.205 244 L C 2.543 179.441 176.870 0.046 0.000 1.075 244 L CA 0.975 55.835 54.840 0.033 0.000 0.747 244 L CB -0.729 41.343 42.059 0.022 0.000 0.903 244 L HN 0.164 nan 8.230 nan 0.000 0.435 245 N N 0.592 119.319 118.700 0.046 0.000 2.137 245 N HA -0.222 4.515 4.740 -0.005 0.000 0.190 245 N C 1.755 177.326 175.510 0.101 0.000 1.017 245 N CA 1.231 54.319 53.050 0.063 0.000 0.859 245 N CB -0.464 38.055 38.487 0.053 0.000 1.002 245 N HN 0.167 nan 8.380 nan 0.000 0.428 246 L N 0.548 121.855 121.223 0.141 0.000 2.093 246 L HA -0.015 4.322 4.340 -0.005 0.000 0.208 246 L C 2.010 178.942 176.870 0.103 0.000 1.085 246 L CA 1.448 56.386 54.840 0.164 0.000 0.755 246 L CB -0.687 41.507 42.059 0.225 0.000 0.904 246 L HN 0.139 nan 8.230 nan 0.000 0.435 247 A N -0.050 122.814 122.820 0.074 0.000 1.845 247 A HA -0.276 4.041 4.320 -0.005 0.000 0.215 247 A C 2.380 179.993 177.584 0.049 0.000 1.195 247 A CA 2.028 54.094 52.037 0.049 0.000 0.616 247 A CB -0.738 18.280 19.000 0.031 0.000 0.832 247 A HN 0.521 nan 8.150 nan 0.000 0.443 248 K N -0.170 120.259 120.400 0.047 0.000 2.015 248 K HA -0.151 4.166 4.320 -0.005 0.000 0.216 248 K C 1.729 178.356 176.600 0.045 0.000 1.052 248 K CA 1.992 58.304 56.287 0.040 0.000 0.937 248 K CB -0.572 31.950 32.500 0.036 0.000 0.719 248 K HN 0.366 nan 8.250 nan 0.000 0.446 249 L N 0.852 122.113 121.223 0.063 0.000 2.450 249 L HA -0.123 4.213 4.340 -0.005 0.000 0.225 249 L C 1.475 178.384 176.870 0.066 0.000 1.145 249 L CA 1.576 56.458 54.840 0.069 0.000 0.801 249 L CB -0.423 41.705 42.059 0.115 0.000 0.924 249 L HN 0.578 nan 8.230 nan 0.000 0.447 250 T N -4.511 110.080 114.554 0.062 0.000 3.296 250 T HA 0.340 4.687 4.350 -0.005 0.000 0.285 250 T C 1.013 175.739 174.700 0.043 0.000 1.014 250 T CA 0.090 62.223 62.100 0.056 0.000 0.920 250 T CB 0.534 69.441 68.868 0.065 0.000 1.143 250 T HN 0.290 nan 8.240 nan 0.000 0.522 251 G N 0.349 109.171 108.800 0.036 0.000 2.366 251 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.299 251 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.299 251 G C 0.606 175.524 174.900 0.030 0.000 1.020 251 G CA 0.144 45.262 45.100 0.029 0.000 1.026 251 G HN 0.656 nan 8.290 nan 0.000 0.512 252 c N 0.475 119.094 118.600 0.033 0.000 3.243 252 c HA 0.431 4.998 4.570 -0.005 0.000 0.286 252 c C 1.745 175.850 174.090 0.025 0.000 1.373 252 c CA 0.275 56.622 56.329 0.030 0.000 1.749 252 c CB -0.862 41.669 42.510 0.035 0.000 2.313 252 c HN 0.715 nan 8.230 nan 0.000 0.644 253 S N 1.448 117.162 115.700 0.024 0.000 2.559 253 S HA 0.368 4.835 4.470 -0.005 0.000 0.282 253 S C 0.142 174.753 174.600 0.018 0.000 1.336 253 S CA 0.560 58.773 58.200 0.021 0.000 1.037 253 S CB 0.648 63.861 63.200 0.021 0.000 0.853 253 S HN 0.578 nan 8.310 nan 0.000 0.523 254 R N -0.069 120.441 120.500 0.016 0.000 2.826 254 R HA 0.380 4.717 4.340 -0.005 0.000 0.269 254 R C 0.327 176.635 176.300 0.014 0.000 1.031 254 R CA -0.551 55.558 56.100 0.015 0.000 0.900 254 R CB 0.369 30.677 30.300 0.014 0.000 1.318 254 R HN 0.638 nan 8.270 nan 0.000 0.447 255 E N -0.327 119.880 120.200 0.013 0.000 2.182 255 E HA 0.214 4.561 4.350 -0.005 0.000 0.195 255 E C -0.327 176.280 176.600 0.011 0.000 0.933 255 E CA -0.001 56.406 56.400 0.012 0.000 0.940 255 E CB 0.073 29.779 29.700 0.011 0.000 0.945 255 E HN 0.391 nan 8.360 nan 0.000 0.477 256 N N 1.607 120.313 118.700 0.011 0.000 2.427 256 N HA -0.065 4.672 4.740 -0.005 0.000 0.269 256 N C 0.344 175.859 175.510 0.009 0.000 1.235 256 N CA 0.132 53.188 53.050 0.010 0.000 0.934 256 N CB 0.637 39.131 38.487 0.010 0.000 1.121 256 N HN 0.293 nan 8.380 nan 0.000 0.480 257 E N 1.876 122.081 120.200 0.008 0.000 2.049 257 E HA -0.193 4.153 4.350 -0.005 0.000 0.198 257 E C 1.238 177.839 176.600 0.001 0.000 1.007 257 E CA 1.664 58.067 56.400 0.004 0.000 0.809 257 E CB 0.015 29.717 29.700 0.004 0.000 0.749 257 E HN 0.660 nan 8.360 nan 0.000 0.450 258 T N 1.181 115.738 114.554 0.004 0.000 2.760 258 T HA -0.209 4.138 4.350 -0.005 0.000 0.269 258 T C 1.600 176.307 174.700 0.011 0.000 1.047 258 T CA 1.428 63.532 62.100 0.007 0.000 1.139 258 T CB -0.233 68.641 68.868 0.011 0.000 0.855 258 T HN 0.264 nan 8.240 nan 0.000 0.471 259 E N 0.475 120.682 120.200 0.012 0.000 2.077 259 E HA -0.059 4.287 4.350 -0.005 0.000 0.193 259 E C 2.222 178.832 176.600 0.016 0.000 0.989 259 E CA 0.894 57.304 56.400 0.016 0.000 0.800 259 E CB -0.264 29.445 29.700 0.015 0.000 0.746 259 E HN 0.519 nan 8.360 nan 0.000 0.452 260 I N 1.204 121.779 120.570 0.008 0.000 2.248 260 I HA -0.280 3.887 4.170 -0.005 0.000 0.248 260 I C 2.151 178.266 176.117 -0.004 0.000 1.107 260 I CA 0.776 62.077 61.300 0.002 0.000 1.373 260 I CB -0.483 37.511 38.000 -0.009 0.000 1.055 260 I HN 0.162 nan 8.210 nan 0.000 0.418 261 I N 1.003 121.567 120.570 -0.011 0.000 2.252 261 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 261 I C 2.525 178.686 176.117 0.074 0.000 1.102 261 I CA 1.404 62.704 61.300 -0.001 0.000 1.385 261 I CB -1.262 36.735 38.000 -0.004 0.000 1.064 261 I HN 0.180 nan 8.210 nan 0.000 0.414 262 K N 0.873 121.305 120.400 0.054 0.000 2.009 262 K HA -0.213 4.104 4.320 -0.005 0.000 0.210 262 K C 2.490 179.126 176.600 0.061 0.000 1.049 262 K CA 1.791 58.112 56.287 0.056 0.000 0.929 262 K CB -0.818 31.705 32.500 0.037 0.000 0.714 262 K HN 0.368 nan 8.250 nan 0.000 0.440 263 c N 0.267 118.897 118.600 0.050 0.000 2.367 263 c HA -0.147 4.420 4.570 -0.005 0.000 0.276 263 c C 2.446 176.580 174.090 0.073 0.000 1.195 263 c CA 1.292 57.651 56.329 0.050 0.000 1.756 263 c CB -1.113 41.420 42.510 0.039 0.000 2.046 263 c HN 0.581 nan 8.230 nan 0.000 0.453 264 L N 0.033 121.315 121.223 0.098 0.000 2.141 264 L HA -0.054 4.283 4.340 -0.005 0.000 0.209 264 L C 2.918 179.925 176.870 0.228 0.000 1.094 264 L CA 1.170 56.106 54.840 0.161 0.000 0.763 264 L CB -0.677 41.479 42.059 0.163 0.000 0.908 264 L HN 0.334 nan 8.230 nan 0.000 0.437 265 R N -0.008 120.627 120.500 0.224 0.000 2.303 265 R HA -0.116 4.221 4.340 -0.005 0.000 0.225 265 R C 1.259 177.594 176.300 0.058 0.000 1.114 265 R CA 0.742 56.931 56.100 0.147 0.000 1.007 265 R CB -0.201 30.172 30.300 0.122 0.000 0.861 265 R HN 0.481 nan 8.270 nan 0.000 0.471 266 N N -0.062 118.676 118.700 0.063 0.000 2.250 266 N HA 0.017 4.754 4.740 -0.005 0.000 0.190 266 N C -0.077 175.450 175.510 0.029 0.000 1.116 266 N CA 0.175 53.245 53.050 0.034 0.000 0.881 266 N CB 0.626 39.132 38.487 0.032 0.000 1.006 266 N HN 0.068 nan 8.380 nan 0.000 0.491 267 K N 1.502 121.928 120.400 0.043 0.000 2.187 267 K HA -0.001 4.316 4.320 -0.005 0.000 0.247 267 K C -0.146 176.465 176.600 0.018 0.000 1.019 267 K CA -0.151 56.158 56.287 0.036 0.000 0.893 267 K CB 0.489 33.022 32.500 0.054 0.000 1.025 267 K HN 0.047 nan 8.250 nan 0.000 0.500 268 D N 0.972 121.381 120.400 0.015 0.000 2.308 268 D HA 0.081 4.718 4.640 -0.005 0.000 0.251 268 D C -1.709 174.591 176.300 -0.001 0.000 1.127 268 D CA -1.760 52.242 54.000 0.003 0.000 0.876 268 D CB 1.103 41.907 40.800 0.006 0.000 1.176 268 D HN 0.030 nan 8.370 nan 0.000 0.446 269 P HA -0.306 nan 4.420 nan 0.000 0.225 269 P C 1.062 178.358 177.300 -0.007 0.000 1.154 269 P CA 1.706 64.789 63.100 -0.029 0.000 0.933 269 P CB 0.054 31.731 31.700 -0.037 0.000 0.790 270 Q N -0.823 118.978 119.800 0.002 0.000 2.170 270 Q HA -0.179 4.158 4.340 -0.005 0.000 0.203 270 Q C 2.169 178.187 176.000 0.029 0.000 0.976 270 Q CA 1.158 56.968 55.803 0.013 0.000 0.858 270 Q CB -0.594 28.152 28.738 0.014 0.000 0.907 270 Q HN 0.519 nan 8.270 nan 0.000 0.433 271 E N 0.533 120.752 120.200 0.032 0.000 2.107 271 E HA -0.088 4.259 4.350 -0.005 0.000 0.191 271 E C 1.984 178.621 176.600 0.061 0.000 0.982 271 E CA 0.264 56.693 56.400 0.049 0.000 0.809 271 E CB 0.106 29.832 29.700 0.044 0.000 0.756 271 E HN 0.283 nan 8.360 nan 0.000 0.459 272 I N 0.680 121.278 120.570 0.047 0.000 2.163 272 I HA -0.278 3.888 4.170 -0.005 0.000 0.240 272 I C 2.275 178.411 176.117 0.033 0.000 1.081 272 I CA 0.805 62.132 61.300 0.045 0.000 1.353 272 I CB -0.097 37.924 38.000 0.034 0.000 1.054 272 I HN 0.157 nan 8.210 nan 0.000 0.407 273 L N -0.070 121.164 121.223 0.018 0.000 2.189 273 L HA -0.260 4.077 4.340 -0.005 0.000 0.214 273 L C 2.463 179.348 176.870 0.025 0.000 1.097 273 L CA 1.063 55.910 54.840 0.013 0.000 0.764 273 L CB -0.394 41.670 42.059 0.009 0.000 0.900 273 L HN 0.317 nan 8.230 nan 0.000 0.436 274 L N -0.325 120.931 121.223 0.056 0.000 2.068 274 L HA -0.141 4.196 4.340 -0.005 0.000 0.204 274 L C 1.959 178.905 176.870 0.127 0.000 1.076 274 L CA 1.802 56.695 54.840 0.088 0.000 0.753 274 L CB -0.317 41.818 42.059 0.127 0.000 0.910 274 L HN 0.215 nan 8.230 nan 0.000 0.439 275 N N -0.939 117.872 118.700 0.185 0.000 2.331 275 N HA -0.143 4.594 4.740 -0.005 0.000 0.180 275 N C 1.491 177.114 175.510 0.188 0.000 1.019 275 N CA 0.734 53.968 53.050 0.307 0.000 0.881 275 N CB -0.016 38.623 38.487 0.254 0.000 0.972 275 N HN 0.348 nan 8.380 nan 0.000 0.435 276 E N 0.984 121.253 120.200 0.116 0.000 2.113 276 E HA -0.328 4.019 4.350 -0.005 0.000 0.210 276 E C 1.962 178.600 176.600 0.063 0.000 1.040 276 E CA 1.456 57.960 56.400 0.173 0.000 0.847 276 E CB -0.265 29.504 29.700 0.115 0.000 0.755 276 E HN 0.474 nan 8.360 nan 0.000 0.459 277 A N 0.069 122.768 122.820 -0.201 0.000 2.084 277 A HA -0.175 4.142 4.320 -0.005 0.000 0.221 277 A C 1.646 178.996 177.584 -0.391 0.000 1.161 277 A CA 1.332 53.121 52.037 -0.413 0.000 0.653 277 A CB -0.606 17.951 19.000 -0.738 0.000 0.802 277 A HN 0.277 nan 8.150 nan 0.000 0.457 278 F N -1.145 118.867 119.950 0.103 0.000 2.678 278 F HA 0.101 4.631 4.527 0.005 0.000 0.305 278 F C 1.807 177.650 175.800 0.072 0.000 1.090 278 F CA 0.321 58.371 58.000 0.083 0.000 1.272 278 F CB 0.446 39.489 39.000 0.072 0.000 1.060 278 F HN 0.086 nan 8.300 nan 0.000 0.576 279 V N -1.386 118.647 119.914 0.199 0.000 3.305 279 V HA 0.021 4.137 4.120 -0.005 0.000 0.269 279 V C 0.704 176.822 176.094 0.040 0.000 1.157 279 V CA 0.277 62.651 62.300 0.123 0.000 1.157 279 V CB -1.584 30.302 31.823 0.105 0.000 0.772 279 V HN 0.089 nan 8.190 nan 0.000 0.498 280 V N -2.939 117.005 119.914 0.051 0.000 2.732 280 V HA 0.603 4.720 4.120 -0.005 0.000 0.310 280 V C -0.517 175.635 176.094 0.097 0.000 1.053 280 V CA -1.317 61.001 62.300 0.031 0.000 0.957 280 V CB 1.157 32.980 31.823 -0.000 0.000 1.018 280 V HN 0.136 nan 8.190 nan 0.000 0.452 281 P HA -0.053 nan 4.420 nan 0.000 0.213 281 P C 0.096 177.527 177.300 0.218 0.000 1.170 281 P CA 1.361 64.531 63.100 0.116 0.000 0.893 281 P CB 0.188 31.942 31.700 0.089 0.000 0.784 282 Y N -1.012 119.303 120.300 0.026 0.000 2.570 282 Y HA 0.563 5.111 4.550 -0.004 0.000 0.345 282 Y C 0.024 175.927 175.900 0.004 0.000 1.014 282 Y CA -0.934 57.181 58.100 0.024 0.000 1.063 282 Y CB 2.324 40.797 38.460 0.022 0.000 1.272 282 Y HN -0.036 nan 8.280 nan 0.000 0.477 283 G N 0.658 109.306 108.800 -0.254 0.000 2.816 283 G HA2 0.591 4.548 3.960 -0.005 0.000 0.288 283 G HA3 0.591 4.548 3.960 -0.005 0.000 0.288 283 G C -1.347 173.235 174.900 -0.529 0.000 1.334 283 G CA -0.768 44.157 45.100 -0.291 0.000 0.978 283 G HN 0.609 nan 8.290 nan 0.000 0.493 284 T N -2.386 111.953 114.554 -0.358 0.000 2.901 284 T HA 0.574 4.921 4.350 -0.005 0.000 0.293 284 T C -2.248 172.277 174.700 -0.292 0.000 1.084 284 T CA -1.586 60.263 62.100 -0.420 0.000 1.008 284 T CB 2.190 70.827 68.868 -0.385 0.000 1.170 284 T HN 0.123 nan 8.240 nan 0.000 0.509 285 P HA 0.018 nan 4.420 nan 0.000 0.219 285 P C 0.861 178.126 177.300 -0.059 0.000 1.144 285 P CA 0.875 63.913 63.100 -0.105 0.000 0.806 285 P CB -0.013 31.688 31.700 0.001 0.000 0.771 286 L N -2.264 118.866 121.223 -0.155 0.000 2.693 286 L HA 0.136 4.472 4.340 -0.005 0.000 0.235 286 L C 0.437 177.202 176.870 -0.175 0.000 1.127 286 L CA 0.053 54.753 54.840 -0.234 0.000 0.914 286 L CB -0.086 41.735 42.059 -0.397 0.000 1.193 286 L HN -0.273 nan 8.230 nan 0.000 0.502 287 S N 0.419 116.039 115.700 -0.133 0.000 2.546 287 S HA 0.067 4.534 4.470 -0.005 0.000 0.290 287 S C 0.285 174.860 174.600 -0.042 0.000 1.262 287 S CA -0.144 58.003 58.200 -0.088 0.000 1.083 287 S CB 0.905 64.048 63.200 -0.095 0.000 0.859 287 S HN -0.054 nan 8.310 nan 0.000 0.495 288 V N 5.685 125.600 119.914 0.001 0.000 2.218 288 V HA 0.113 4.230 4.120 -0.005 0.000 0.261 288 V C 1.161 177.274 176.094 0.031 0.000 1.142 288 V CA -0.550 61.788 62.300 0.063 0.000 0.965 288 V CB -0.054 31.868 31.823 0.164 0.000 1.190 288 V HN 0.804 nan 8.190 nan 0.000 0.478 289 N N 3.080 121.799 118.700 0.031 0.000 2.104 289 N HA -0.094 4.643 4.740 -0.005 0.000 0.190 289 N C 0.198 175.558 175.510 -0.249 0.000 1.024 289 N CA 1.609 54.613 53.050 -0.077 0.000 0.853 289 N CB 0.043 38.551 38.487 0.036 0.000 1.008 289 N HN 0.509 nan 8.380 nan 0.000 0.424 290 F N 0.186 120.183 119.950 0.078 0.000 2.430 290 F HA 0.510 5.033 4.527 -0.007 0.000 0.362 290 F C 0.830 176.666 175.800 0.060 0.000 1.103 290 F CA -0.798 57.269 58.000 0.112 0.000 1.045 290 F CB 1.764 40.886 39.000 0.203 0.000 1.276 290 F HN -0.148 nan 8.300 nan 0.000 0.444 291 G N 2.453 111.216 108.800 -0.062 0.000 3.140 291 G HA2 0.666 4.623 3.960 -0.005 0.000 0.271 291 G HA3 0.666 4.623 3.960 -0.005 0.000 0.271 291 G C -3.163 171.336 174.900 -0.669 0.000 1.370 291 G CA -2.152 42.575 45.100 -0.620 0.000 1.014 291 G HN 0.111 nan 8.290 nan 0.000 0.541 292 P HA 0.246 nan 4.420 nan 0.000 0.268 292 P C -0.065 177.071 177.300 -0.274 0.000 1.204 292 P CA 0.234 62.987 63.100 -0.579 0.000 0.768 292 P CB 0.955 32.231 31.700 -0.707 0.000 0.842 293 T N -1.503 112.980 114.554 -0.119 0.000 2.887 293 T HA 0.422 4.768 4.350 -0.005 0.000 0.292 293 T C -0.328 174.358 174.700 -0.023 0.000 1.087 293 T CA -0.901 61.163 62.100 -0.059 0.000 1.009 293 T CB 0.596 69.457 68.868 -0.011 0.000 1.203 293 T HN -0.028 nan 8.240 nan 0.000 0.518 294 V N 3.221 123.128 119.914 -0.012 0.000 2.364 294 V HA 0.164 4.281 4.120 -0.005 0.000 0.252 294 V C 0.962 177.076 176.094 0.033 0.000 1.075 294 V CA -0.083 62.218 62.300 0.002 0.000 1.033 294 V CB -0.525 31.295 31.823 -0.005 0.000 1.116 294 V HN 1.044 nan 8.190 nan 0.000 0.488 295 D N 3.087 123.526 120.400 0.064 0.000 2.349 295 D HA 0.087 4.724 4.640 -0.005 0.000 0.214 295 D C 1.568 177.921 176.300 0.088 0.000 1.063 295 D CA 0.638 54.694 54.000 0.095 0.000 0.847 295 D CB 0.442 41.339 40.800 0.161 0.000 0.933 295 D HN 0.680 nan 8.370 nan 0.000 0.513 296 G N 0.845 109.684 108.800 0.064 0.000 2.186 296 G HA2 -0.364 3.592 3.960 -0.005 0.000 0.266 296 G HA3 -0.364 3.592 3.960 -0.005 0.000 0.266 296 G C 0.550 175.494 174.900 0.073 0.000 0.982 296 G CA 0.988 46.117 45.100 0.049 0.000 0.670 296 G HN 0.533 nan 8.290 nan 0.000 0.533 297 D N -1.366 119.117 120.400 0.138 0.000 3.013 297 D HA 0.216 4.853 4.640 -0.005 0.000 0.256 297 D C 1.845 178.278 176.300 0.222 0.000 1.573 297 D CA 0.388 54.516 54.000 0.213 0.000 1.197 297 D CB -0.486 40.511 40.800 0.328 0.000 1.041 297 D HN 0.113 nan 8.370 nan 0.000 0.304 298 F N 1.150 121.182 119.950 0.137 0.000 2.102 298 F HA 0.154 4.678 4.527 -0.005 0.000 0.298 298 F C 0.744 176.445 175.800 -0.166 0.000 1.105 298 F CA 1.014 58.910 58.000 -0.173 0.000 1.239 298 F CB 0.206 38.871 39.000 -0.558 0.000 0.991 298 F HN -0.045 nan 8.300 nan 0.000 0.474 299 L N 1.037 122.315 121.223 0.093 0.000 2.282 299 L HA 0.212 4.549 4.340 -0.005 0.000 0.288 299 L C 0.746 177.600 176.870 -0.027 0.000 1.033 299 L CA -0.120 54.704 54.840 -0.026 0.000 0.807 299 L CB 1.562 43.618 42.059 -0.005 0.000 1.209 299 L HN 0.100 nan 8.230 nan 0.000 0.423 300 T N -2.143 112.370 114.554 -0.069 0.000 3.105 300 T HA 0.219 4.566 4.350 -0.005 0.000 0.253 300 T C -0.081 174.598 174.700 -0.035 0.000 1.047 300 T CA -0.344 61.731 62.100 -0.042 0.000 0.944 300 T CB 0.076 68.910 68.868 -0.058 0.000 1.016 300 T HN 0.561 nan 8.240 nan 0.000 0.544 301 D N 0.014 120.389 120.400 -0.042 0.000 2.983 301 D HA 0.105 4.742 4.640 -0.005 0.000 0.269 301 D C -1.074 175.199 176.300 -0.045 0.000 1.121 301 D CA -0.662 53.319 54.000 -0.032 0.000 0.724 301 D CB 0.607 41.389 40.800 -0.030 0.000 1.381 301 D HN 0.068 nan 8.370 nan 0.000 0.442 302 M N 2.455 122.040 119.600 -0.026 0.000 2.261 302 M HA 0.127 4.604 4.480 -0.005 0.000 0.350 302 M C -1.319 174.951 176.300 -0.050 0.000 1.343 302 M CA -0.724 54.560 55.300 -0.027 0.000 1.003 302 M CB 0.351 32.955 32.600 0.007 0.000 1.848 302 M HN 0.254 nan 8.290 nan 0.000 0.456 303 P HA -0.144 nan 4.420 nan 0.000 0.222 303 P C 0.546 177.836 177.300 -0.017 0.000 1.153 303 P CA 1.234 64.160 63.100 -0.289 0.000 0.798 303 P CB -0.186 31.039 31.700 -0.792 0.000 0.796 304 D N 0.514 121.041 120.400 0.211 0.000 2.178 304 D HA -0.148 4.488 4.640 -0.005 0.000 0.201 304 D C 2.027 178.439 176.300 0.186 0.000 0.980 304 D CA 0.880 55.066 54.000 0.310 0.000 0.842 304 D CB -1.099 39.834 40.800 0.222 0.000 0.948 304 D HN 0.241 nan 8.370 nan 0.000 0.472 305 I N 0.437 121.070 120.570 0.105 0.000 2.202 305 I HA -0.217 3.950 4.170 -0.005 0.000 0.242 305 I C 2.618 178.775 176.117 0.065 0.000 1.091 305 I CA 0.645 61.991 61.300 0.076 0.000 1.368 305 I CB -0.242 37.783 38.000 0.041 0.000 1.058 305 I HN -0.082 nan 8.210 nan 0.000 0.410 306 L N 0.051 121.298 121.223 0.040 0.000 2.079 306 L HA -0.237 4.099 4.340 -0.005 0.000 0.210 306 L C 2.554 179.508 176.870 0.139 0.000 1.081 306 L CA 1.042 55.903 54.840 0.035 0.000 0.752 306 L CB -0.640 41.420 42.059 0.002 0.000 0.896 306 L HN 0.306 nan 8.230 nan 0.000 0.433 307 L N 0.054 121.411 121.223 0.224 0.000 2.044 307 L HA -0.162 4.175 4.340 -0.005 0.000 0.205 307 L C 2.483 179.501 176.870 0.247 0.000 1.075 307 L CA 1.730 56.753 54.840 0.304 0.000 0.747 307 L CB -0.562 41.755 42.059 0.431 0.000 0.903 307 L HN 0.159 nan 8.230 nan 0.000 0.435 308 E N 0.153 120.475 120.200 0.203 0.000 2.118 308 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 308 E C 1.495 178.234 176.600 0.231 0.000 0.992 308 E CA 1.741 58.269 56.400 0.212 0.000 0.804 308 E CB -0.326 29.472 29.700 0.163 0.000 0.741 308 E HN 0.594 nan 8.360 nan 0.000 0.458 309 L N -0.790 120.466 121.223 0.055 0.000 2.928 309 L HA 0.384 4.721 4.340 -0.005 0.000 0.246 309 L C 0.921 177.347 176.870 -0.740 0.000 1.239 309 L CA -0.014 54.796 54.840 -0.050 0.000 1.035 309 L CB 0.056 42.102 42.059 -0.022 0.000 1.360 309 L HN 0.297 nan 8.230 nan 0.000 0.529 310 G N 0.609 108.623 108.800 -1.311 0.000 2.323 310 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.292 310 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.292 310 G C 0.328 174.340 174.900 -1.480 0.000 1.040 310 G CA 0.006 43.648 45.100 -2.429 0.000 0.942 310 G HN 0.412 nan 8.290 nan 0.000 0.506 311 Q N -0.604 118.778 119.800 -0.697 0.000 3.008 311 Q HA 0.516 4.853 4.340 -0.005 0.000 0.307 311 Q C 0.070 176.017 176.000 -0.089 0.000 1.273 311 Q CA 0.065 55.642 55.803 -0.377 0.000 1.091 311 Q CB -0.236 28.402 28.738 -0.166 0.000 1.393 311 Q HN 0.836 nan 8.270 nan 0.000 0.521 312 F N -2.500 117.364 119.950 -0.143 0.000 2.713 312 F HA 0.475 4.999 4.527 -0.005 0.000 0.311 312 F C -0.261 175.450 175.800 -0.149 0.000 1.141 312 F CA -1.818 56.182 58.000 0.001 0.000 0.939 312 F CB 0.871 39.941 39.000 0.116 0.000 1.325 312 F HN -0.175 nan 8.300 nan 0.000 0.453 313 K N 1.759 122.193 120.400 0.056 0.000 2.524 313 K HA 0.075 4.392 4.320 -0.005 0.000 0.279 313 K C -0.746 175.938 176.600 0.140 0.000 0.993 313 K CA -0.072 56.106 56.287 -0.181 0.000 1.030 313 K CB 0.465 32.906 32.500 -0.097 0.000 0.891 313 K HN 0.507 nan 8.250 nan 0.000 0.488 314 K N 3.179 123.554 120.400 -0.043 0.000 2.253 314 K HA 0.251 4.568 4.320 -0.005 0.000 0.277 314 K C -0.266 176.391 176.600 0.095 0.000 1.053 314 K CA -0.282 56.016 56.287 0.019 0.000 0.892 314 K CB 1.429 33.874 32.500 -0.091 0.000 1.102 314 K HN 0.835 nan 8.250 nan 0.000 0.469 315 T N 1.096 115.801 114.554 0.251 0.000 2.676 315 T HA 0.170 4.517 4.350 -0.005 0.000 0.308 315 T C -1.575 173.343 174.700 0.363 0.000 1.740 315 T CA -0.713 61.520 62.100 0.222 0.000 0.982 315 T CB 0.670 69.628 68.868 0.151 0.000 1.724 315 T HN 0.376 nan 8.240 nan 0.000 0.497 316 Q N 1.286 121.253 119.800 0.278 0.000 2.354 316 Q HA 0.744 5.080 4.340 -0.005 0.000 0.244 316 Q C 0.026 176.325 176.000 0.499 0.000 0.969 316 Q CA -0.302 55.733 55.803 0.386 0.000 0.885 316 Q CB 0.555 29.502 28.738 0.348 0.000 1.241 316 Q HN 0.703 nan 8.270 nan 0.000 0.461 317 I N -1.909 118.938 120.570 0.462 0.000 2.769 317 I HA 0.639 4.806 4.170 -0.005 0.000 0.298 317 I C -1.423 174.701 176.117 0.011 0.000 1.128 317 I CA -1.376 60.071 61.300 0.245 0.000 1.031 317 I CB 1.781 39.730 38.000 -0.085 0.000 1.235 317 I HN 0.497 nan 8.210 nan 0.000 0.423 318 L N 5.708 126.675 121.223 -0.426 0.000 2.333 318 L HA 0.842 5.179 4.340 -0.005 0.000 0.280 318 L C -1.348 175.335 176.870 -0.313 0.000 1.004 318 L CA -0.612 53.861 54.840 -0.611 0.000 0.820 318 L CB 1.716 42.895 42.059 -1.466 0.000 1.247 318 L HN 0.604 nan 8.230 nan 0.000 0.416 319 V N 3.382 123.168 119.914 -0.214 0.000 3.049 319 V HA 0.991 5.108 4.120 -0.005 0.000 0.309 319 V C 0.014 175.489 176.094 -1.032 0.000 1.148 319 V CA -0.260 61.817 62.300 -0.373 0.000 0.990 319 V CB 1.878 33.576 31.823 -0.208 0.000 1.039 319 V HN 0.935 nan 8.190 nan 0.000 0.430 320 G N 0.876 108.862 108.800 -1.356 0.000 2.466 320 G HA2 0.731 4.688 3.960 -0.005 0.000 0.291 320 G HA3 0.731 4.688 3.960 -0.005 0.000 0.291 320 G C -1.491 172.743 174.900 -1.110 0.000 1.460 320 G CA 0.201 43.942 45.100 -2.265 0.000 0.791 320 G HN 1.531 nan 8.290 nan 0.000 0.505 321 V N -2.574 116.978 119.914 -0.604 0.000 3.165 321 V HA 0.779 4.896 4.120 -0.005 0.000 0.309 321 V C -0.516 175.654 176.094 0.127 0.000 1.267 321 V CA -1.490 60.776 62.300 -0.057 0.000 1.067 321 V CB 1.595 33.495 31.823 0.129 0.000 1.082 321 V HN 0.843 nan 8.190 nan 0.000 0.451 322 N N -0.115 118.657 118.700 0.120 0.000 2.443 322 N HA 0.396 5.132 4.740 -0.005 0.000 0.293 322 N C 0.308 175.811 175.510 -0.012 0.000 1.159 322 N CA -0.634 52.480 53.050 0.105 0.000 0.904 322 N CB 2.241 40.806 38.487 0.131 0.000 1.214 322 N HN 0.858 nan 8.380 nan 0.000 0.513 323 K N 0.305 120.578 120.400 -0.213 0.000 2.160 323 K HA -0.137 4.180 4.320 -0.005 0.000 0.206 323 K C -0.315 176.339 176.600 0.091 0.000 1.047 323 K CA 1.467 57.643 56.287 -0.185 0.000 0.930 323 K CB 0.196 32.568 32.500 -0.215 0.000 0.720 323 K HN 0.519 nan 8.250 nan 0.000 0.450 324 D N 0.347 120.790 120.400 0.072 0.000 2.938 324 D HA 0.024 4.661 4.640 -0.005 0.000 0.369 324 D C 0.127 176.475 176.300 0.080 0.000 1.301 324 D CA -0.078 53.977 54.000 0.092 0.000 0.805 324 D CB 0.944 41.784 40.800 0.066 0.000 1.161 324 D HN 0.163 nan 8.370 nan 0.000 0.474 325 E N 0.494 120.751 120.200 0.094 0.000 2.147 325 E HA -0.176 4.171 4.350 -0.005 0.000 0.199 325 E C 1.961 178.640 176.600 0.132 0.000 1.005 325 E CA 1.108 57.544 56.400 0.059 0.000 0.810 325 E CB 0.043 29.779 29.700 0.060 0.000 0.736 325 E HN 0.415 nan 8.360 nan 0.000 0.460 326 G N 1.176 110.053 108.800 0.128 0.000 2.403 326 G HA2 -0.252 3.704 3.960 -0.005 0.000 0.216 326 G HA3 -0.252 3.704 3.960 -0.005 0.000 0.216 326 G C 1.771 176.753 174.900 0.136 0.000 1.154 326 G CA 1.608 46.774 45.100 0.110 0.000 0.784 326 G HN 0.420 nan 8.290 nan 0.000 0.538 327 T N 0.143 114.736 114.554 0.066 0.000 2.699 327 T HA -0.064 4.282 4.350 -0.005 0.000 0.268 327 T C 2.567 177.216 174.700 -0.084 0.000 1.036 327 T CA 1.919 64.039 62.100 0.033 0.000 1.147 327 T CB -0.639 68.223 68.868 -0.010 0.000 0.862 327 T HN 0.418 nan 8.240 nan 0.000 0.446 328 A N 0.819 123.497 122.820 -0.237 0.000 2.042 328 A HA 0.017 4.334 4.320 -0.005 0.000 0.222 328 A C 1.918 179.230 177.584 -0.454 0.000 1.167 328 A CA 1.598 53.302 52.037 -0.555 0.000 0.649 328 A CB -1.067 17.473 19.000 -0.768 0.000 0.809 328 A HN 0.633 nan 8.150 nan 0.000 0.457 329 F N -0.981 118.918 119.950 -0.085 0.000 2.656 329 F HA 0.204 4.727 4.527 -0.006 0.000 0.291 329 F C 1.830 177.775 175.800 0.242 0.000 1.122 329 F CA 0.143 58.163 58.000 0.033 0.000 1.427 329 F CB -0.267 38.758 39.000 0.040 0.000 1.125 329 F HN 0.043 nan 8.300 nan 0.000 0.583 330 L N 0.299 121.677 121.223 0.258 0.000 2.081 330 L HA -0.202 4.135 4.340 -0.005 0.000 0.212 330 L C 2.202 179.235 176.870 0.272 0.000 1.080 330 L CA 1.280 56.160 54.840 0.066 0.000 0.754 330 L CB -0.970 40.729 42.059 -0.600 0.000 0.893 330 L HN 0.171 nan 8.230 nan 0.000 0.433 331 V N -5.330 114.831 119.914 0.411 0.000 3.630 331 V HA -0.114 4.003 4.120 -0.005 0.000 0.273 331 V C 0.799 177.126 176.094 0.388 0.000 1.248 331 V CA 0.570 63.156 62.300 0.477 0.000 1.170 331 V CB -1.205 30.911 31.823 0.488 0.000 0.899 331 V HN 0.277 nan 8.190 nan 0.000 0.457 332 Y N 1.553 121.999 120.300 0.243 0.000 2.751 332 Y HA 0.714 5.260 4.550 -0.006 0.000 0.289 332 Y C 1.519 177.463 175.900 0.073 0.000 1.110 332 Y CA -0.300 57.892 58.100 0.154 0.000 1.251 332 Y CB 0.804 39.336 38.460 0.120 0.000 1.178 332 Y HN 0.346 nan 8.280 nan 0.000 0.540 333 G N -1.005 107.919 108.800 0.206 0.000 3.246 333 G HA2 0.033 3.989 3.960 -0.005 0.000 0.218 333 G HA3 0.033 3.989 3.960 -0.005 0.000 0.218 333 G C 0.092 175.077 174.900 0.142 0.000 0.978 333 G CA -0.288 44.876 45.100 0.107 0.000 0.825 333 G HN 0.404 nan 8.290 nan 0.000 0.546 334 A N 1.697 124.674 122.820 0.261 0.000 2.396 334 A HA 0.679 4.996 4.320 -0.005 0.000 0.279 334 A C -2.256 175.614 177.584 0.476 0.000 1.165 334 A CA -1.007 51.271 52.037 0.402 0.000 0.824 334 A CB 0.022 19.325 19.000 0.505 0.000 1.100 334 A HN 0.075 nan 8.150 nan 0.000 0.516 335 P HA 0.266 nan 4.420 nan 0.000 0.262 335 P C 1.090 178.446 177.300 0.092 0.000 1.199 335 P CA 1.778 64.982 63.100 0.174 0.000 0.763 335 P CB 0.734 32.509 31.700 0.124 0.000 0.790 336 G N 2.439 111.250 108.800 0.017 0.000 2.278 336 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.210 336 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.210 336 G C -0.150 174.579 174.900 -0.285 0.000 1.000 336 G CA -0.650 44.336 45.100 -0.190 0.000 0.635 336 G HN 0.391 nan 8.290 nan 0.000 0.495 337 F N 2.383 122.377 119.950 0.074 0.000 2.411 337 F HA 0.709 5.233 4.527 -0.006 0.000 0.355 337 F C 0.714 176.635 175.800 0.201 0.000 1.117 337 F CA 0.063 58.131 58.000 0.114 0.000 1.139 337 F CB 1.950 41.075 39.000 0.208 0.000 1.120 337 F HN 0.126 nan 8.300 nan 0.000 0.493 338 S N 2.466 118.389 115.700 0.373 0.000 2.568 338 S HA 0.327 4.793 4.470 -0.005 0.000 0.293 338 S C 0.620 175.488 174.600 0.446 0.000 1.089 338 S CA -0.945 57.461 58.200 0.345 0.000 0.945 338 S CB 1.337 64.656 63.200 0.199 0.000 1.077 338 S HN 0.754 nan 8.310 nan 0.000 0.485 339 K N 1.558 122.116 120.400 0.263 0.000 2.504 339 K HA 0.077 4.393 4.320 -0.005 0.000 0.195 339 K C 0.102 176.759 176.600 0.096 0.000 1.036 339 K CA 1.093 57.469 56.287 0.149 0.000 0.984 339 K CB -0.012 32.367 32.500 -0.202 0.000 0.788 339 K HN 0.451 nan 8.250 nan 0.000 0.488 340 D N 1.142 121.607 120.400 0.110 0.000 2.490 340 D HA -0.042 4.595 4.640 -0.005 0.000 0.244 340 D C 0.046 176.412 176.300 0.111 0.000 0.979 340 D CA 0.441 54.475 54.000 0.056 0.000 0.924 340 D CB -0.128 40.673 40.800 0.003 0.000 1.075 340 D HN 0.367 nan 8.370 nan 0.000 0.488 341 N N 1.840 120.615 118.700 0.125 0.000 2.515 341 N HA -0.030 4.707 4.740 -0.005 0.000 0.279 341 N C 0.307 175.897 175.510 0.133 0.000 1.164 341 N CA -0.371 52.735 53.050 0.092 0.000 0.982 341 N CB 0.136 38.639 38.487 0.025 0.000 1.170 341 N HN -0.150 nan 8.380 nan 0.000 0.474 342 N N -0.258 118.479 118.700 0.063 0.000 2.535 342 N HA -0.086 4.650 4.740 -0.005 0.000 0.203 342 N C -0.814 174.451 175.510 -0.410 0.000 1.301 342 N CA -0.204 52.838 53.050 -0.015 0.000 0.859 342 N CB -0.733 37.796 38.487 0.070 0.000 1.055 342 N HN 0.494 nan 8.380 nan 0.000 0.457 343 S N -0.429 115.057 115.700 -0.357 0.000 3.549 343 S HA -0.153 4.313 4.470 -0.005 0.000 0.366 343 S C 0.229 174.461 174.600 -0.613 0.000 1.012 343 S CA 0.209 58.070 58.200 -0.565 0.000 1.141 343 S CB -1.466 61.263 63.200 -0.786 0.000 0.910 343 S HN 0.461 nan 8.310 nan 0.000 0.471 344 I N 2.076 122.424 120.570 -0.370 0.000 2.618 344 I HA 0.246 4.413 4.170 -0.005 0.000 0.284 344 I C 0.864 176.813 176.117 -0.280 0.000 1.146 344 I CA 0.390 61.527 61.300 -0.271 0.000 1.425 344 I CB -0.095 37.809 38.000 -0.159 0.000 1.383 344 I HN 0.418 nan 8.210 nan 0.000 0.562 345 I N 2.569 123.002 120.570 -0.228 0.000 3.002 345 I HA 0.665 4.832 4.170 -0.005 0.000 0.310 345 I C 0.142 176.218 176.117 -0.069 0.000 1.087 345 I CA -0.788 60.396 61.300 -0.193 0.000 1.017 345 I CB 2.276 40.106 38.000 -0.282 0.000 1.226 345 I HN 0.539 nan 8.210 nan 0.000 0.443 346 T N -0.906 113.587 114.554 -0.102 0.000 2.934 346 T HA 0.359 4.706 4.350 -0.005 0.000 0.283 346 T C 0.919 175.379 174.700 -0.400 0.000 1.005 346 T CA -0.629 61.367 62.100 -0.175 0.000 1.041 346 T CB 1.964 70.766 68.868 -0.109 0.000 1.042 346 T HN 0.891 nan 8.240 nan 0.000 0.505 347 R N 0.665 120.681 120.500 -0.807 0.000 2.140 347 R HA -0.231 4.106 4.340 -0.005 0.000 0.250 347 R C 2.058 178.211 176.300 -0.244 0.000 1.150 347 R CA 1.993 57.505 56.100 -0.981 0.000 0.966 347 R CB -0.320 29.655 30.300 -0.542 0.000 0.869 347 R HN 0.683 nan 8.270 nan 0.000 0.445 348 K N 0.512 120.835 120.400 -0.128 0.000 2.097 348 K HA -0.120 4.196 4.320 -0.005 0.000 0.205 348 K C 1.688 178.309 176.600 0.034 0.000 1.050 348 K CA 1.832 58.112 56.287 -0.011 0.000 0.938 348 K CB 0.130 32.625 32.500 -0.008 0.000 0.718 348 K HN 0.352 nan 8.250 nan 0.000 0.442 349 E N -1.083 119.125 120.200 0.014 0.000 2.112 349 E HA -0.109 4.238 4.350 -0.005 0.000 0.190 349 E C 1.655 178.344 176.600 0.148 0.000 0.979 349 E CA 0.643 57.080 56.400 0.061 0.000 0.814 349 E CB -0.140 29.566 29.700 0.009 0.000 0.762 349 E HN 0.273 nan 8.360 nan 0.000 0.460 350 F N 2.285 122.251 119.950 0.026 0.000 2.069 350 F HA -0.288 4.236 4.527 -0.005 0.000 0.298 350 F C 2.277 178.181 175.800 0.174 0.000 1.113 350 F CA 1.854 59.949 58.000 0.158 0.000 1.214 350 F CB -0.097 39.024 39.000 0.203 0.000 0.978 350 F HN -0.087 nan 8.300 nan 0.000 0.474 351 Q N 0.012 120.005 119.800 0.320 0.000 2.112 351 Q HA -0.249 4.088 4.340 -0.005 0.000 0.206 351 Q C 2.169 178.234 176.000 0.108 0.000 0.987 351 Q CA 2.041 57.968 55.803 0.207 0.000 0.858 351 Q CB -0.249 28.606 28.738 0.196 0.000 0.905 351 Q HN 0.401 nan 8.270 nan 0.000 0.420 352 E N -0.439 119.827 120.200 0.109 0.000 2.051 352 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 352 E C 2.104 178.777 176.600 0.121 0.000 0.991 352 E CA 1.293 57.759 56.400 0.110 0.000 0.799 352 E CB -0.625 29.137 29.700 0.104 0.000 0.748 352 E HN 0.500 nan 8.360 nan 0.000 0.449 353 G N 1.304 110.177 108.800 0.122 0.000 2.440 353 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.218 353 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.218 353 G C 1.745 176.767 174.900 0.203 0.000 1.154 353 G CA 0.674 45.884 45.100 0.184 0.000 0.767 353 G HN 0.205 nan 8.290 nan 0.000 0.552 354 L N 0.064 121.325 121.223 0.064 0.000 2.131 354 L HA -0.092 4.245 4.340 -0.005 0.000 0.210 354 L C 2.955 180.023 176.870 0.329 0.000 1.092 354 L CA 1.299 56.264 54.840 0.208 0.000 0.759 354 L CB -0.245 41.843 42.059 0.047 0.000 0.903 354 L HN 0.268 nan 8.230 nan 0.000 0.435 355 K N -0.364 120.162 120.400 0.209 0.000 2.148 355 K HA -0.115 4.201 4.320 -0.005 0.000 0.204 355 K C 1.990 178.687 176.600 0.161 0.000 1.050 355 K CA 0.900 57.309 56.287 0.203 0.000 0.942 355 K CB 0.015 32.618 32.500 0.173 0.000 0.724 355 K HN 0.208 nan 8.250 nan 0.000 0.446 356 I N 0.372 120.990 120.570 0.080 0.000 2.286 356 I HA -0.171 3.996 4.170 -0.005 0.000 0.245 356 I C 1.963 177.856 176.117 -0.372 0.000 1.104 356 I CA 1.547 62.750 61.300 -0.160 0.000 1.397 356 I CB -0.748 37.101 38.000 -0.251 0.000 1.072 356 I HN 0.017 nan 8.210 nan 0.000 0.417 357 F N -0.497 119.360 119.950 -0.154 0.000 2.569 357 F HA 0.038 4.562 4.527 -0.004 0.000 0.295 357 F C 0.629 175.992 175.800 -0.728 0.000 1.115 357 F CA 0.373 58.091 58.000 -0.471 0.000 1.450 357 F CB -0.068 38.563 39.000 -0.616 0.000 1.107 357 F HN -0.154 nan 8.300 nan 0.000 0.563 358 F N 0.712 120.737 119.950 0.126 0.000 2.550 358 F HA 0.346 4.870 4.527 -0.006 0.000 0.348 358 F C -1.841 174.019 175.800 0.100 0.000 1.219 358 F CA -2.563 55.505 58.000 0.113 0.000 1.203 358 F CB 0.131 39.210 39.000 0.132 0.000 1.436 358 F HN -0.242 nan 8.300 nan 0.000 0.541 359 P HA -0.065 nan 4.420 nan 0.000 0.213 359 P C 1.781 179.206 177.300 0.208 0.000 1.170 359 P CA 1.489 64.706 63.100 0.194 0.000 0.889 359 P CB 0.233 32.016 31.700 0.139 0.000 0.782 360 G N 0.078 108.983 108.800 0.176 0.000 2.625 360 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.214 360 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.214 360 G C 0.550 175.533 174.900 0.138 0.000 1.132 360 G CA -0.005 45.183 45.100 0.147 0.000 0.782 360 G HN 0.197 nan 8.290 nan 0.000 0.538 361 V N 2.023 122.044 119.914 0.179 0.000 2.508 361 V HA 0.234 4.351 4.120 -0.005 0.000 0.281 361 V C 1.196 177.348 176.094 0.096 0.000 1.041 361 V CA -0.415 61.966 62.300 0.134 0.000 1.016 361 V CB 0.761 32.714 31.823 0.217 0.000 0.984 361 V HN 0.505 nan 8.190 nan 0.000 0.478 362 S N 3.576 119.309 115.700 0.054 0.000 2.536 362 S HA -0.134 4.333 4.470 -0.005 0.000 0.294 362 S C 1.155 175.815 174.600 0.100 0.000 1.289 362 S CA 0.672 58.918 58.200 0.078 0.000 1.035 362 S CB 0.388 63.641 63.200 0.088 0.000 0.783 362 S HN 0.835 nan 8.310 nan 0.000 0.497 363 E N 1.764 122.038 120.200 0.124 0.000 2.110 363 E HA -0.074 4.273 4.350 -0.005 0.000 0.193 363 E C 1.439 178.138 176.600 0.166 0.000 0.988 363 E CA 1.709 58.187 56.400 0.131 0.000 0.804 363 E CB -0.437 29.336 29.700 0.121 0.000 0.745 363 E HN 0.786 nan 8.360 nan 0.000 0.458 364 F N -0.189 119.780 119.950 0.033 0.000 2.102 364 F HA -0.113 4.411 4.527 -0.006 0.000 0.298 364 F C 2.047 177.875 175.800 0.047 0.000 1.105 364 F CA 1.692 59.714 58.000 0.037 0.000 1.239 364 F CB -0.490 38.522 39.000 0.020 0.000 0.991 364 F HN 0.138 nan 8.300 nan 0.000 0.474 365 G N 0.577 109.278 108.800 -0.165 0.000 2.469 365 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.219 365 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.219 365 G C 1.626 176.453 174.900 -0.121 0.000 1.150 365 G CA 1.065 45.987 45.100 -0.297 0.000 0.763 365 G HN 0.364 nan 8.290 nan 0.000 0.561 366 K N 0.184 120.565 120.400 -0.032 0.000 2.217 366 K HA 0.028 4.345 4.320 -0.005 0.000 0.202 366 K C 2.307 178.931 176.600 0.040 0.000 1.051 366 K CA 0.679 56.965 56.287 -0.001 0.000 0.952 366 K CB -0.045 32.492 32.500 0.061 0.000 0.736 366 K HN 0.286 nan 8.250 nan 0.000 0.453 367 E N 0.985 121.204 120.200 0.031 0.000 2.077 367 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 367 E C 2.191 178.841 176.600 0.083 0.000 0.989 367 E CA 1.632 58.077 56.400 0.075 0.000 0.800 367 E CB -0.014 29.742 29.700 0.094 0.000 0.746 367 E HN 0.301 nan 8.360 nan 0.000 0.452 368 S N 1.446 117.126 115.700 -0.034 0.000 2.353 368 S HA -0.172 4.294 4.470 -0.005 0.000 0.222 368 S C 2.249 176.990 174.600 0.235 0.000 1.035 368 S CA 1.115 59.414 58.200 0.165 0.000 1.025 368 S CB -0.770 62.532 63.200 0.169 0.000 0.902 368 S HN 0.184 nan 8.310 nan 0.000 0.440 369 I N 1.977 122.624 120.570 0.129 0.000 2.118 369 I HA -0.221 3.946 4.170 -0.005 0.000 0.241 369 I C 2.611 178.816 176.117 0.147 0.000 1.070 369 I CA 1.511 62.798 61.300 -0.022 0.000 1.327 369 I CB -0.609 37.311 38.000 -0.133 0.000 1.034 369 I HN 0.226 nan 8.210 nan 0.000 0.405 370 L N 0.258 121.621 121.223 0.233 0.000 2.013 370 L HA -0.294 4.043 4.340 -0.005 0.000 0.212 370 L C 2.567 179.506 176.870 0.115 0.000 1.073 370 L CA 1.860 56.883 54.840 0.306 0.000 0.753 370 L CB -0.380 41.861 42.059 0.303 0.000 0.890 370 L HN 0.194 nan 8.230 nan 0.000 0.432 371 F N -0.729 119.210 119.950 -0.017 0.000 2.146 371 F HA -0.251 4.273 4.527 -0.006 0.000 0.298 371 F C 2.436 178.130 175.800 -0.177 0.000 1.096 371 F CA 1.948 59.894 58.000 -0.091 0.000 1.275 371 F CB -0.257 38.727 39.000 -0.026 0.000 1.008 371 F HN 0.231 nan 8.300 nan 0.000 0.480 372 H N -1.690 117.198 119.070 -0.304 0.000 2.363 372 H HA -0.145 4.408 4.556 -0.005 0.000 0.301 372 H C 1.641 176.582 175.328 -0.645 0.000 1.074 372 H CA 2.284 57.971 56.048 -0.602 0.000 1.354 372 H CB -0.276 28.939 29.762 -0.912 0.000 1.397 372 H HN 0.363 nan 8.280 nan 0.000 0.516 373 Y N -0.315 119.838 120.300 -0.246 0.000 2.517 373 Y HA 0.022 4.569 4.550 -0.005 0.000 0.281 373 Y C 1.621 177.215 175.900 -0.510 0.000 1.125 373 Y CA 1.043 59.029 58.100 -0.190 0.000 1.283 373 Y CB 0.522 39.005 38.460 0.038 0.000 1.042 373 Y HN 0.287 nan 8.280 nan 0.000 0.547 374 T N -2.916 111.230 114.554 -0.680 0.000 3.242 374 T HA 0.132 4.478 4.350 -0.005 0.000 0.253 374 T C -0.407 173.352 174.700 -1.568 0.000 0.946 374 T CA -0.482 60.682 62.100 -1.560 0.000 0.944 374 T CB -0.448 67.715 68.868 -1.174 0.000 1.122 374 T HN -0.036 nan 8.240 nan 0.000 0.546 375 D N 1.547 121.294 120.400 -1.088 0.000 2.557 375 D HA 0.253 4.890 4.640 -0.005 0.000 0.236 375 D C -0.333 175.693 176.300 -0.457 0.000 1.154 375 D CA -0.771 52.772 54.000 -0.761 0.000 0.985 375 D CB -0.097 40.309 40.800 -0.656 0.000 1.010 375 D HN 0.522 nan 8.370 nan 0.000 0.516 376 W N 2.420 123.590 121.300 -0.218 0.000 2.170 376 W HA 0.177 4.833 4.660 -0.006 0.000 0.342 376 W C 0.768 177.208 176.519 -0.132 0.000 1.294 376 W CA -1.147 56.089 57.345 -0.182 0.000 1.246 376 W CB 0.581 29.929 29.460 -0.187 0.000 1.156 376 W HN -0.001 nan 8.180 nan 0.000 0.572 381 R N 2.487 122.871 120.500 -0.193 0.000 2.254 381 R HA 0.398 4.734 4.340 -0.005 0.000 0.318 381 R C -2.004 174.152 176.300 -0.240 0.000 1.031 381 R CA -1.491 54.487 56.100 -0.203 0.000 0.905 381 R CB 1.144 31.310 30.300 -0.224 0.000 1.050 381 R HN 0.070 nan 8.270 nan 0.000 0.456 382 P HA -0.220 nan 4.420 nan 0.000 0.215 382 P C 0.844 178.065 177.300 -0.133 0.000 1.153 382 P CA 1.206 64.238 63.100 -0.114 0.000 0.853 382 P CB 0.233 31.886 31.700 -0.077 0.000 0.788 383 E N -0.916 119.194 120.200 -0.151 0.000 2.482 383 E HA -0.110 4.236 4.350 -0.005 0.000 0.196 383 E C 1.244 177.729 176.600 -0.191 0.000 1.047 383 E CA 0.460 56.782 56.400 -0.129 0.000 0.869 383 E CB -1.180 28.474 29.700 -0.078 0.000 0.836 383 E HN 0.154 nan 8.360 nan 0.000 0.520 384 N N 1.600 120.041 118.700 -0.430 0.000 2.055 384 N HA -0.243 4.494 4.740 -0.005 0.000 0.200 384 N C 1.609 176.800 175.510 -0.532 0.000 1.037 384 N CA 1.905 54.417 53.050 -0.896 0.000 0.881 384 N CB -0.953 36.373 38.487 -1.935 0.000 1.075 384 N HN 0.325 nan 8.380 nan 0.000 0.470 385 Y N 0.937 121.115 120.300 -0.202 0.000 2.224 385 Y HA -0.064 4.483 4.550 -0.005 0.000 0.289 385 Y C 2.624 178.698 175.900 0.289 0.000 1.146 385 Y CA 1.166 59.360 58.100 0.157 0.000 1.182 385 Y CB -0.302 38.274 38.460 0.194 0.000 0.983 385 Y HN 0.111 nan 8.280 nan 0.000 0.524 386 R N 0.820 121.484 120.500 0.273 0.000 2.083 386 R HA -0.209 4.128 4.340 -0.005 0.000 0.237 386 R C 1.840 178.345 176.300 0.342 0.000 1.137 386 R CA 2.195 58.471 56.100 0.294 0.000 0.951 386 R CB -0.187 30.131 30.300 0.030 0.000 0.851 386 R HN 0.432 nan 8.270 nan 0.000 0.434 387 E N -0.168 120.161 120.200 0.214 0.000 2.107 387 E HA -0.112 4.234 4.350 -0.005 0.000 0.191 387 E C 2.038 178.797 176.600 0.264 0.000 0.982 387 E CA 0.794 57.325 56.400 0.218 0.000 0.809 387 E CB -0.109 29.674 29.700 0.139 0.000 0.756 387 E HN 0.458 nan 8.360 nan 0.000 0.459 388 A N 1.772 124.786 122.820 0.324 0.000 1.884 388 A HA -0.223 4.093 4.320 -0.005 0.000 0.219 388 A C 2.220 180.045 177.584 0.402 0.000 1.197 388 A CA 1.485 53.777 52.037 0.425 0.000 0.637 388 A CB -0.682 18.643 19.000 0.540 0.000 0.827 388 A HN 0.252 nan 8.150 nan 0.000 0.450 389 L N -0.033 121.517 121.223 0.546 0.000 2.201 389 L HA 0.041 4.377 4.340 -0.005 0.000 0.212 389 L C 2.281 179.156 176.870 0.008 0.000 1.105 389 L CA 2.000 57.005 54.840 0.275 0.000 0.775 389 L CB -1.022 41.185 42.059 0.247 0.000 0.913 389 L HN 0.308 nan 8.230 nan 0.000 0.440 390 G N -0.869 107.982 108.800 0.085 0.000 2.484 390 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.215 390 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.215 390 G C 1.302 176.197 174.900 -0.009 0.000 1.219 390 G CA 0.798 45.916 45.100 0.030 0.000 0.791 390 G HN 0.398 nan 8.290 nan 0.000 0.550 391 D N 0.225 120.656 120.400 0.053 0.000 2.133 391 D HA -0.131 4.506 4.640 -0.005 0.000 0.195 391 D C 2.798 179.018 176.300 -0.133 0.000 0.997 391 D CA 1.153 55.183 54.000 0.050 0.000 0.840 391 D CB -0.495 40.422 40.800 0.195 0.000 0.947 391 D HN 0.157 nan 8.370 nan 0.000 0.452 392 V N 1.001 120.687 119.914 -0.380 0.000 2.250 392 V HA -0.270 3.847 4.120 -0.005 0.000 0.250 392 V C 2.732 178.673 176.094 -0.255 0.000 1.060 392 V CA 1.465 63.507 62.300 -0.430 0.000 1.030 392 V CB -0.643 31.005 31.823 -0.291 0.000 0.643 392 V HN 0.069 nan 8.190 nan 0.000 0.445 393 V N 0.537 120.267 119.914 -0.308 0.000 2.427 393 V HA -0.120 3.997 4.120 -0.005 0.000 0.248 393 V C 2.554 178.479 176.094 -0.280 0.000 1.051 393 V CA 1.952 64.001 62.300 -0.417 0.000 1.048 393 V CB -1.416 29.997 31.823 -0.682 0.000 0.666 393 V HN 0.611 nan 8.190 nan 0.000 0.456 394 G N 0.173 108.895 108.800 -0.129 0.000 2.484 394 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.215 394 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.215 394 G C 1.223 176.105 174.900 -0.029 0.000 1.219 394 G CA 1.128 46.243 45.100 0.026 0.000 0.791 394 G HN 0.487 nan 8.290 nan 0.000 0.550 395 D N -0.581 119.777 120.400 -0.069 0.000 2.123 395 D HA -0.133 4.504 4.640 -0.005 0.000 0.196 395 D C 2.010 178.017 176.300 -0.489 0.000 0.992 395 D CA 1.107 55.040 54.000 -0.113 0.000 0.833 395 D CB -0.399 40.490 40.800 0.149 0.000 0.954 395 D HN 0.400 nan 8.370 nan 0.000 0.455 396 Y N 1.441 121.122 120.300 -1.032 0.000 2.263 396 Y HA -0.021 4.526 4.550 -0.006 0.000 0.292 396 Y C 1.609 177.073 175.900 -0.727 0.000 1.130 396 Y CA 1.259 58.534 58.100 -1.375 0.000 1.179 396 Y CB -0.108 37.270 38.460 -1.803 0.000 0.998 396 Y HN -0.089 nan 8.280 nan 0.000 0.532 397 N N -1.386 116.820 118.700 -0.823 0.000 2.392 397 N HA 0.035 4.772 4.740 -0.005 0.000 0.177 397 N C 0.600 175.548 175.510 -0.936 0.000 1.066 397 N CA 0.972 53.415 53.050 -1.013 0.000 0.895 397 N CB 0.205 38.008 38.487 -1.140 0.000 0.988 397 N HN 0.384 nan 8.380 nan 0.000 0.457 398 F N -0.157 119.665 119.950 -0.214 0.000 1.901 398 F HA 0.320 4.844 4.527 -0.006 0.000 0.239 398 F C 1.917 177.674 175.800 -0.072 0.000 1.133 398 F CA -0.483 57.465 58.000 -0.087 0.000 1.271 398 F CB 0.136 39.108 39.000 -0.045 0.000 1.652 398 F HN -0.242 nan 8.300 nan 0.000 0.543 399 I N 0.336 121.009 120.570 0.171 0.000 2.208 399 I HA -0.324 3.843 4.170 -0.005 0.000 0.245 399 I C 2.082 178.236 176.117 0.061 0.000 1.097 399 I CA 1.248 62.633 61.300 0.142 0.000 1.363 399 I CB -0.458 37.638 38.000 0.161 0.000 1.051 399 I HN 0.379 nan 8.210 nan 0.000 0.413 400 c N 0.752 119.345 118.600 -0.011 0.000 2.489 400 c HA -0.027 4.540 4.570 -0.005 0.000 0.279 400 c C 0.264 174.335 174.090 -0.032 0.000 1.266 400 c CA 0.721 57.051 56.329 0.002 0.000 1.707 400 c CB -2.009 40.530 42.510 0.049 0.000 2.059 400 c HN 0.349 nan 8.230 nan 0.000 0.481 401 P HA -0.039 nan 4.420 nan 0.000 0.218 401 P C 1.456 178.699 177.300 -0.095 0.000 1.149 401 P CA 2.220 65.224 63.100 -0.160 0.000 0.817 401 P CB -0.181 31.322 31.700 -0.330 0.000 0.785 402 A N -0.239 122.563 122.820 -0.030 0.000 1.865 402 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 402 A C 2.255 179.927 177.584 0.147 0.000 1.191 402 A CA 1.533 53.612 52.037 0.070 0.000 0.623 402 A CB -1.655 17.441 19.000 0.161 0.000 0.826 402 A HN 0.102 nan 8.150 nan 0.000 0.444 403 L N -1.041 120.208 121.223 0.043 0.000 1.970 403 L HA -0.239 4.098 4.340 -0.005 0.000 0.212 403 L C 2.745 179.587 176.870 -0.047 0.000 1.071 403 L CA 2.010 56.746 54.840 -0.174 0.000 0.751 403 L CB -0.516 41.410 42.059 -0.221 0.000 0.889 403 L HN 0.567 nan 8.230 nan 0.000 0.432 404 E N 0.067 120.276 120.200 0.015 0.000 2.097 404 E HA -0.312 4.035 4.350 -0.005 0.000 0.196 404 E C 1.953 178.591 176.600 0.063 0.000 1.000 404 E CA 1.718 58.147 56.400 0.048 0.000 0.804 404 E CB -0.395 29.326 29.700 0.036 0.000 0.740 404 E HN 0.338 nan 8.360 nan 0.000 0.454 405 F N 0.979 120.864 119.950 -0.107 0.000 2.043 405 F HA -0.285 4.239 4.527 -0.005 0.000 0.297 405 F C 2.237 178.034 175.800 -0.005 0.000 1.121 405 F CA 2.516 60.442 58.000 -0.123 0.000 1.199 405 F CB -0.998 37.858 39.000 -0.240 0.000 0.968 405 F HN 0.038 nan 8.300 nan 0.000 0.478 406 T N 0.677 115.311 114.554 0.133 0.000 2.624 406 T HA -0.331 4.016 4.350 -0.005 0.000 0.268 406 T C 1.980 176.748 174.700 0.114 0.000 1.041 406 T CA 2.027 64.137 62.100 0.016 0.000 1.159 406 T CB -0.503 68.232 68.868 -0.221 0.000 0.863 406 T HN 0.275 nan 8.240 nan 0.000 0.434 407 K N 0.889 121.407 120.400 0.197 0.000 2.001 407 K HA -0.155 4.162 4.320 -0.005 0.000 0.214 407 K C 2.359 179.076 176.600 0.195 0.000 1.050 407 K CA 1.351 57.832 56.287 0.324 0.000 0.934 407 K CB -0.040 32.599 32.500 0.233 0.000 0.718 407 K HN 0.179 nan 8.250 nan 0.000 0.443 408 K N -0.230 120.237 120.400 0.111 0.000 2.211 408 K HA -0.151 4.165 4.320 -0.005 0.000 0.203 408 K C 2.051 178.775 176.600 0.206 0.000 1.050 408 K CA 0.970 57.346 56.287 0.148 0.000 0.945 408 K CB -0.246 32.322 32.500 0.113 0.000 0.732 408 K HN 0.212 nan 8.250 nan 0.000 0.451 409 F N 2.484 122.341 119.950 -0.155 0.000 2.163 409 F HA -0.191 4.333 4.527 -0.005 0.000 0.297 409 F C 2.462 178.361 175.800 0.166 0.000 1.094 409 F CA 1.613 59.499 58.000 -0.189 0.000 1.290 409 F CB -0.137 38.464 39.000 -0.666 0.000 1.017 409 F HN 0.013 nan 8.300 nan 0.000 0.483 410 S N -0.853 115.029 115.700 0.303 0.000 2.481 410 S HA -0.140 4.327 4.470 -0.005 0.000 0.231 410 S C 1.687 176.365 174.600 0.130 0.000 0.996 410 S CA 0.977 59.322 58.200 0.242 0.000 0.942 410 S CB -0.625 62.751 63.200 0.292 0.000 0.768 410 S HN 0.549 nan 8.310 nan 0.000 0.520 411 E N 0.146 120.427 120.200 0.135 0.000 2.265 411 E HA -0.077 4.270 4.350 -0.005 0.000 0.196 411 E C 0.264 176.755 176.600 -0.181 0.000 0.996 411 E CA 0.996 57.382 56.400 -0.025 0.000 0.832 411 E CB -0.114 29.565 29.700 -0.035 0.000 0.756 411 E HN 0.782 nan 8.360 nan 0.000 0.491 412 W N -0.016 121.257 121.300 -0.046 0.000 3.391 412 W HA 0.290 4.947 4.660 -0.005 0.000 0.372 412 W C 0.969 177.411 176.519 -0.128 0.000 1.171 412 W CA 0.556 57.833 57.345 -0.112 0.000 1.862 412 W CB 0.531 29.871 29.460 -0.199 0.000 1.048 412 W HN 0.061 nan 8.180 nan 0.000 0.726 413 G N 0.750 109.563 108.800 0.023 0.000 2.130 413 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.216 413 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.216 413 G C -0.017 174.901 174.900 0.030 0.000 0.999 413 G CA -0.647 44.454 45.100 0.002 0.000 0.686 413 G HN 0.255 nan 8.290 nan 0.000 0.515 414 N N 0.204 118.940 118.700 0.059 0.000 2.384 414 N HA 0.381 5.118 4.740 -0.005 0.000 0.301 414 N C -0.729 174.867 175.510 0.144 0.000 1.133 414 N CA -0.830 52.290 53.050 0.117 0.000 0.853 414 N CB 0.820 39.413 38.487 0.177 0.000 1.241 414 N HN 0.058 nan 8.380 nan 0.000 0.502 415 N N 0.479 119.255 118.700 0.126 0.000 2.497 415 N HA 0.374 5.111 4.740 -0.005 0.000 0.271 415 N C -0.764 174.764 175.510 0.031 0.000 1.142 415 N CA 0.024 53.082 53.050 0.012 0.000 0.965 415 N CB 0.865 39.362 38.487 0.018 0.000 1.077 415 N HN 0.567 nan 8.380 nan 0.000 0.462 416 A N 2.098 124.823 122.820 -0.159 0.000 2.449 416 A HA 0.764 5.081 4.320 -0.005 0.000 0.302 416 A C -1.373 176.009 177.584 -0.337 0.000 1.048 416 A CA -0.617 51.389 52.037 -0.051 0.000 0.708 416 A CB 0.757 19.873 19.000 0.192 0.000 1.274 416 A HN 0.474 nan 8.150 nan 0.000 0.410 417 F N 0.553 120.518 119.950 0.026 0.000 2.532 417 F HA 0.717 5.240 4.527 -0.006 0.000 0.321 417 F C -0.530 175.453 175.800 0.306 0.000 1.089 417 F CA -0.636 57.370 58.000 0.009 0.000 0.926 417 F CB 2.032 40.518 39.000 -0.857 0.000 1.168 417 F HN 0.530 nan 8.300 nan 0.000 0.459 418 F N 3.212 123.615 119.950 0.754 0.000 2.540 418 F HA 0.563 5.086 4.527 -0.006 0.000 0.317 418 F C -1.106 175.142 175.800 0.746 0.000 1.104 418 F CA -1.202 57.106 58.000 0.514 0.000 0.913 418 F CB 1.286 40.340 39.000 0.090 0.000 1.170 418 F HN 0.439 nan 8.300 nan 0.000 0.450 419 Y N 3.857 124.299 120.300 0.237 0.000 2.485 419 Y HA 0.640 5.187 4.550 -0.006 0.000 0.345 419 Y C -2.123 173.985 175.900 0.347 0.000 0.998 419 Y CA -1.682 56.575 58.100 0.261 0.000 1.059 419 Y CB 1.185 39.756 38.460 0.186 0.000 1.234 419 Y HN 0.569 nan 8.280 nan 0.000 0.461 420 Y N 5.284 125.874 120.300 0.483 0.000 2.447 420 Y HA 0.401 4.948 4.550 -0.006 0.000 0.325 420 Y C -1.747 174.394 175.900 0.402 0.000 0.976 420 Y CA -2.445 55.894 58.100 0.398 0.000 1.280 420 Y CB 0.495 39.222 38.460 0.446 0.000 1.104 420 Y HN 0.766 nan 8.280 nan 0.000 0.486 421 F N 6.857 126.890 119.950 0.137 0.000 2.445 421 F HA 0.272 4.796 4.527 -0.005 0.000 0.359 421 F C 0.444 176.105 175.800 -0.231 0.000 1.101 421 F CA 0.049 58.051 58.000 0.003 0.000 1.177 421 F CB 0.597 39.652 39.000 0.093 0.000 1.110 421 F HN 0.654 nan 8.300 nan 0.000 0.522 422 E N 4.012 123.798 120.200 -0.690 0.000 3.729 422 E HA 0.119 4.466 4.350 -0.005 0.000 0.195 422 E C -1.243 175.076 176.600 -0.468 0.000 1.005 422 E CA -0.567 55.541 56.400 -0.486 0.000 1.356 422 E CB -0.049 29.458 29.700 -0.323 0.000 1.138 422 E HN 0.695 nan 8.360 nan 0.000 0.450 423 H N 0.957 119.483 119.070 -0.907 0.000 2.529 423 H HA 0.386 4.938 4.556 -0.005 0.000 0.348 423 H C -1.038 174.124 175.328 -0.276 0.000 1.079 423 H CA -0.764 54.928 56.048 -0.594 0.000 1.198 423 H CB 1.435 30.756 29.762 -0.733 0.000 1.521 423 H HN 0.103 nan 8.280 nan 0.000 0.514 424 R N 4.279 124.335 120.500 -0.741 0.000 2.205 424 R HA 0.212 4.549 4.340 -0.005 0.000 0.342 424 R C -0.438 175.676 176.300 -0.309 0.000 1.058 424 R CA -0.375 55.505 56.100 -0.366 0.000 0.904 424 R CB 0.378 30.523 30.300 -0.257 0.000 1.089 424 R HN 0.717 nan 8.270 nan 0.000 0.471 425 S N 2.692 118.454 115.700 0.103 0.000 2.593 425 S HA -0.086 4.381 4.470 -0.005 0.000 0.300 425 S C 1.111 175.803 174.600 0.152 0.000 1.267 425 S CA 0.336 58.764 58.200 0.379 0.000 1.065 425 S CB 0.617 64.113 63.200 0.493 0.000 0.807 425 S HN 0.767 nan 8.310 nan 0.000 0.499 426 S N 3.365 119.175 115.700 0.184 0.000 2.603 426 S HA 0.159 4.626 4.470 -0.005 0.000 0.220 426 S C 0.858 175.445 174.600 -0.021 0.000 0.967 426 S CA 0.084 58.319 58.200 0.058 0.000 0.920 426 S CB -0.164 63.084 63.200 0.081 0.000 0.773 426 S HN 0.791 nan 8.310 nan 0.000 0.529 427 K N 1.089 121.456 120.400 -0.054 0.000 2.498 427 K HA 0.327 4.644 4.320 -0.005 0.000 0.207 427 K C -0.447 176.106 176.600 -0.077 0.000 1.033 427 K CA -0.256 55.950 56.287 -0.135 0.000 1.138 427 K CB 0.299 32.601 32.500 -0.330 0.000 0.860 427 K HN 0.297 nan 8.250 nan 0.000 0.490 428 L N 3.197 124.389 121.223 -0.051 0.000 2.315 428 L HA 0.154 4.490 4.340 -0.005 0.000 0.283 428 L C -1.542 175.285 176.870 -0.071 0.000 1.089 428 L CA -1.254 53.532 54.840 -0.091 0.000 0.833 428 L CB 0.939 42.928 42.059 -0.117 0.000 1.170 428 L HN 0.060 nan 8.230 nan 0.000 0.442 429 P HA -0.097 nan 4.420 nan 0.000 0.223 429 P C -0.198 177.122 177.300 0.034 0.000 1.151 429 P CA 0.766 63.802 63.100 -0.108 0.000 0.787 429 P CB 0.102 31.562 31.700 -0.400 0.000 0.788 430 W N 2.063 123.377 121.300 0.022 0.000 2.141 430 W HA 0.347 5.003 4.660 -0.006 0.000 0.354 430 W C -1.713 174.705 176.519 -0.169 0.000 1.297 430 W CA -2.182 55.143 57.345 -0.033 0.000 1.380 430 W CB -1.062 28.308 29.460 -0.150 0.000 1.168 430 W HN -0.176 nan 8.180 nan 0.000 0.639 431 P HA 0.013 nan 4.420 nan 0.000 0.274 431 P C 0.471 177.669 177.300 -0.171 0.000 1.237 431 P CA 0.088 63.125 63.100 -0.104 0.000 0.793 431 P CB 0.941 32.569 31.700 -0.120 0.000 0.977 432 E N 1.510 121.686 120.200 -0.040 0.000 2.065 432 E HA -0.208 4.139 4.350 -0.005 0.000 0.201 432 E C 1.943 178.548 176.600 0.008 0.000 1.016 432 E CA 1.846 58.246 56.400 -0.001 0.000 0.818 432 E CB -0.692 29.048 29.700 0.067 0.000 0.749 432 E HN 0.728 nan 8.360 nan 0.000 0.453 433 W N 0.721 122.058 121.300 0.061 0.000 2.364 433 W HA -0.110 4.546 4.660 -0.006 0.000 0.281 433 W C 1.598 178.160 176.519 0.072 0.000 1.219 433 W CA 0.585 57.973 57.345 0.072 0.000 1.220 433 W CB -0.758 28.760 29.460 0.097 0.000 1.127 433 W HN -0.013 nan 8.180 nan 0.000 0.556 434 M N 1.507 120.738 119.600 -0.615 0.000 2.630 434 M HA 0.119 4.595 4.480 -0.005 0.000 0.254 434 M C 1.678 177.861 176.300 -0.194 0.000 1.092 434 M CA 1.371 56.328 55.300 -0.572 0.000 1.087 434 M CB -0.758 31.331 32.600 -0.852 0.000 1.453 434 M HN 0.144 nan 8.290 nan 0.000 0.509 435 G N 0.478 109.215 108.800 -0.105 0.000 2.578 435 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.284 435 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.284 435 G C -0.175 174.687 174.900 -0.063 0.000 1.283 435 G CA -0.292 44.781 45.100 -0.046 0.000 0.944 435 G HN 0.205 nan 8.290 nan 0.000 0.558 436 V N 1.681 121.576 119.914 -0.032 0.000 2.399 436 V HA 0.199 4.316 4.120 -0.005 0.000 0.245 436 V C 1.330 177.457 176.094 0.055 0.000 1.089 436 V CA 0.989 63.296 62.300 0.012 0.000 1.196 436 V CB -0.644 31.176 31.823 -0.006 0.000 1.221 436 V HN 0.502 nan 8.190 nan 0.000 0.482 437 M N 2.695 122.331 119.600 0.060 0.000 2.202 437 M HA 0.285 4.761 4.480 -0.005 0.000 0.316 437 M C 0.612 176.973 176.300 0.101 0.000 1.138 437 M CA -0.481 54.853 55.300 0.056 0.000 1.151 437 M CB 0.384 32.984 32.600 -0.001 0.000 1.422 437 M HN 0.655 nan 8.290 nan 0.000 0.471 438 H N 0.265 119.256 119.070 -0.133 0.000 2.972 438 H HA 0.171 4.724 4.556 -0.005 0.000 0.343 438 H C 1.074 176.206 175.328 -0.327 0.000 1.054 438 H CA 1.584 57.464 56.048 -0.280 0.000 1.412 438 H CB 0.293 29.817 29.762 -0.396 0.000 1.385 438 H HN 0.744 nan 8.280 nan 0.000 0.600 439 G N 3.332 111.608 108.800 -0.873 0.000 2.189 439 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.267 439 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.267 439 G C 0.540 175.194 174.900 -0.410 0.000 0.975 439 G CA 0.745 45.368 45.100 -0.794 0.000 0.644 439 G HN 0.696 nan 8.290 nan 0.000 0.537 440 Y N 0.804 121.067 120.300 -0.061 0.000 2.645 440 Y HA 0.303 4.850 4.550 -0.006 0.000 0.307 440 Y C 2.054 177.922 175.900 -0.053 0.000 1.151 440 Y CA 0.607 58.750 58.100 0.073 0.000 1.291 440 Y CB 0.514 39.052 38.460 0.131 0.000 1.135 440 Y HN 0.475 nan 8.280 nan 0.000 0.523 441 E N -0.345 119.709 120.200 -0.243 0.000 2.465 441 E HA -0.003 4.344 4.350 -0.005 0.000 0.209 441 E C 1.527 177.988 176.600 -0.230 0.000 0.951 441 E CA 0.391 56.377 56.400 -0.691 0.000 0.997 441 E CB -0.405 28.430 29.700 -1.441 0.000 1.025 441 E HN 0.537 nan 8.360 nan 0.000 0.500 442 I N 2.930 123.468 120.570 -0.053 0.000 2.145 442 I HA -0.351 3.816 4.170 -0.005 0.000 0.244 442 I C 2.730 178.905 176.117 0.096 0.000 1.075 442 I CA 2.412 63.763 61.300 0.084 0.000 1.332 442 I CB -0.570 37.537 38.000 0.179 0.000 1.033 442 I HN 0.263 nan 8.210 nan 0.000 0.410 443 E N 1.141 121.381 120.200 0.066 0.000 2.110 443 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 443 E C 2.133 178.674 176.600 -0.098 0.000 0.988 443 E CA 1.503 57.883 56.400 -0.033 0.000 0.804 443 E CB -0.617 29.084 29.700 0.001 0.000 0.745 443 E HN 0.408 nan 8.360 nan 0.000 0.458 444 F N 1.362 121.199 119.950 -0.189 0.000 2.293 444 F HA -0.075 4.449 4.527 -0.006 0.000 0.300 444 F C 2.340 177.941 175.800 -0.332 0.000 1.086 444 F CA 0.684 58.535 58.000 -0.249 0.000 1.375 444 F CB -0.192 38.723 39.000 -0.141 0.000 1.045 444 F HN -0.104 nan 8.300 nan 0.000 0.516 445 V N -1.276 118.535 119.914 -0.171 0.000 2.379 445 V HA -0.255 3.862 4.120 -0.005 0.000 0.245 445 V C 1.820 177.707 176.094 -0.345 0.000 1.044 445 V CA 1.485 63.525 62.300 -0.435 0.000 1.036 445 V CB -0.711 30.835 31.823 -0.463 0.000 0.664 445 V HN 0.171 nan 8.190 nan 0.000 0.453 446 F N 0.777 120.578 119.950 -0.247 0.000 2.811 446 F HA 0.362 4.886 4.527 -0.005 0.000 0.301 446 F C 1.845 177.507 175.800 -0.229 0.000 1.151 446 F CA 0.820 58.699 58.000 -0.201 0.000 1.412 446 F CB -0.346 38.513 39.000 -0.235 0.000 1.113 446 F HN 0.293 nan 8.300 nan 0.000 0.579 447 G N -0.032 108.649 108.800 -0.199 0.000 2.137 447 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.237 447 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.237 447 G C 0.973 175.523 174.900 -0.584 0.000 1.002 447 G CA 0.292 45.196 45.100 -0.327 0.000 0.702 447 G HN 0.297 nan 8.290 nan 0.000 0.515 448 L N 0.465 121.293 121.223 -0.658 0.000 2.079 448 L HA 0.025 4.362 4.340 -0.005 0.000 0.210 448 L C 0.217 176.625 176.870 -0.770 0.000 1.081 448 L CA 2.719 57.085 54.840 -0.791 0.000 0.752 448 L CB -0.963 40.771 42.059 -0.542 0.000 0.896 448 L HN 0.212 nan 8.230 nan 0.000 0.433 449 P HA -0.081 nan 4.420 nan 0.000 0.239 449 P C 1.638 178.664 177.300 -0.457 0.000 1.184 449 P CA 0.947 63.419 63.100 -1.047 0.000 0.760 449 P CB 0.002 30.908 31.700 -1.324 0.000 0.884 450 L N -1.131 119.857 121.223 -0.391 0.000 2.418 450 L HA 0.015 4.352 4.340 -0.005 0.000 0.218 450 L C 1.170 178.034 176.870 -0.010 0.000 1.125 450 L CA 0.312 54.992 54.840 -0.267 0.000 0.835 450 L CB -0.482 41.379 42.059 -0.331 0.000 0.953 450 L HN -0.050 nan 8.230 nan 0.000 0.454 451 E N 0.770 121.046 120.200 0.126 0.000 2.159 451 E HA -0.018 4.329 4.350 -0.005 0.000 0.272 451 E C 1.085 177.788 176.600 0.172 0.000 1.138 451 E CA -0.046 56.532 56.400 0.297 0.000 0.915 451 E CB 0.470 30.226 29.700 0.094 0.000 1.028 451 E HN 0.008 nan 8.360 nan 0.000 0.423 452 R N 3.596 124.214 120.500 0.196 0.000 2.096 452 R HA -0.050 4.287 4.340 -0.005 0.000 0.229 452 R C 0.386 176.731 176.300 0.076 0.000 1.134 452 R CA 1.200 57.362 56.100 0.103 0.000 0.917 452 R CB -0.467 29.891 30.300 0.096 0.000 0.832 452 R HN 0.501 nan 8.270 nan 0.000 0.430 453 R N 2.363 122.906 120.500 0.072 0.000 3.491 453 R HA -0.044 4.293 4.340 -0.005 0.000 0.186 453 R C -0.057 176.265 176.300 0.037 0.000 1.737 453 R CA 0.388 56.512 56.100 0.040 0.000 1.218 453 R CB -0.245 30.073 30.300 0.030 0.000 1.301 453 R HN 0.297 nan 8.270 nan 0.000 0.703 454 D N 0.061 120.484 120.400 0.039 0.000 2.249 454 D HA -0.003 4.634 4.640 -0.005 0.000 0.371 454 D C -0.360 175.909 176.300 -0.052 0.000 1.055 454 D CA -0.100 53.919 54.000 0.032 0.000 0.897 454 D CB 0.397 41.283 40.800 0.143 0.000 1.466 454 D HN 0.197 nan 8.370 nan 0.000 0.516 455 N N -0.424 118.264 118.700 -0.021 0.000 2.882 455 N HA -0.207 4.530 4.740 -0.005 0.000 0.249 455 N C -0.881 174.554 175.510 -0.126 0.000 1.079 455 N CA 0.545 53.548 53.050 -0.079 0.000 0.800 455 N CB -2.025 36.384 38.487 -0.131 0.000 1.124 455 N HN 0.315 nan 8.380 nan 0.000 0.557 456 Y N 0.557 120.823 120.300 -0.057 0.000 2.298 456 Y HA 0.341 4.888 4.550 -0.006 0.000 0.329 456 Y C 1.968 177.849 175.900 -0.032 0.000 1.293 456 Y CA 0.170 58.238 58.100 -0.053 0.000 1.388 456 Y CB 0.466 38.844 38.460 -0.136 0.000 1.309 456 Y HN 0.097 nan 8.280 nan 0.000 0.544 457 T N -1.964 112.692 114.554 0.170 0.000 2.770 457 T HA 0.174 4.520 4.350 -0.005 0.000 0.281 457 T C 1.059 175.793 174.700 0.056 0.000 0.981 457 T CA -0.731 61.425 62.100 0.093 0.000 0.955 457 T CB 0.965 69.894 68.868 0.101 0.000 1.060 457 T HN 0.524 nan 8.240 nan 0.000 0.531 458 K N 0.643 121.060 120.400 0.029 0.000 2.025 458 K HA 0.167 4.484 4.320 -0.005 0.000 0.207 458 K C 2.524 179.118 176.600 -0.009 0.000 1.049 458 K CA 1.633 57.921 56.287 0.002 0.000 0.933 458 K CB -1.289 31.211 32.500 -0.000 0.000 0.714 458 K HN 0.742 nan 8.250 nan 0.000 0.438 459 A N 1.093 123.915 122.820 0.003 0.000 1.915 459 A HA -0.296 4.021 4.320 -0.005 0.000 0.220 459 A C 2.027 179.589 177.584 -0.037 0.000 1.198 459 A CA 2.336 54.363 52.037 -0.017 0.000 0.647 459 A CB -0.703 18.299 19.000 0.003 0.000 0.825 459 A HN 0.535 nan 8.150 nan 0.000 0.456 460 E N -1.190 119.013 120.200 0.005 0.000 2.107 460 E HA -0.166 4.180 4.350 -0.005 0.000 0.191 460 E C 2.127 178.668 176.600 -0.097 0.000 0.982 460 E CA 0.874 57.288 56.400 0.023 0.000 0.809 460 E CB -0.133 29.657 29.700 0.150 0.000 0.756 460 E HN 0.810 nan 8.360 nan 0.000 0.459 461 E N 0.814 120.949 120.200 -0.108 0.000 2.051 461 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 461 E C 2.050 178.570 176.600 -0.134 0.000 0.991 461 E CA 0.782 57.084 56.400 -0.163 0.000 0.799 461 E CB 0.132 29.760 29.700 -0.120 0.000 0.748 461 E HN 0.094 nan 8.360 nan 0.000 0.449 462 I N 1.337 121.855 120.570 -0.087 0.000 2.052 462 I HA -0.298 3.869 4.170 -0.005 0.000 0.235 462 I C 2.689 178.768 176.117 -0.063 0.000 1.046 462 I CA 0.911 62.169 61.300 -0.070 0.000 1.308 462 I CB -1.541 36.428 38.000 -0.052 0.000 1.031 462 I HN 0.284 nan 8.210 nan 0.000 0.395 463 L N 0.687 121.881 121.223 -0.049 0.000 2.030 463 L HA -0.318 4.019 4.340 -0.005 0.000 0.222 463 L C 2.824 179.703 176.870 0.015 0.000 1.082 463 L CA 2.520 57.349 54.840 -0.019 0.000 0.785 463 L CB -1.150 40.901 42.059 -0.013 0.000 0.895 463 L HN 0.283 nan 8.230 nan 0.000 0.439 464 S N -1.375 114.330 115.700 0.008 0.000 2.370 464 S HA -0.264 4.203 4.470 -0.005 0.000 0.226 464 S C 2.195 176.721 174.600 -0.124 0.000 1.033 464 S CA 1.435 59.590 58.200 -0.076 0.000 1.011 464 S CB -0.387 62.625 63.200 -0.313 0.000 0.852 464 S HN 0.529 nan 8.310 nan 0.000 0.457 465 R N 1.107 121.533 120.500 -0.123 0.000 2.105 465 R HA 0.043 4.380 4.340 -0.005 0.000 0.239 465 R C 2.509 178.775 176.300 -0.058 0.000 1.135 465 R CA 2.038 58.074 56.100 -0.107 0.000 0.967 465 R CB -1.171 29.065 30.300 -0.107 0.000 0.861 465 R HN 0.378 nan 8.270 nan 0.000 0.442 466 S N -0.560 115.118 115.700 -0.038 0.000 2.345 466 S HA 0.016 4.483 4.470 -0.005 0.000 0.219 466 S C 1.866 176.484 174.600 0.030 0.000 1.031 466 S CA 1.236 59.439 58.200 0.005 0.000 0.984 466 S CB -0.217 62.986 63.200 0.004 0.000 0.874 466 S HN 0.369 nan 8.310 nan 0.000 0.451 467 I N 1.111 121.661 120.570 -0.034 0.000 2.163 467 I HA -0.163 4.004 4.170 -0.005 0.000 0.243 467 I C 2.276 178.331 176.117 -0.103 0.000 1.085 467 I CA 1.000 62.227 61.300 -0.121 0.000 1.347 467 I CB -0.514 37.256 38.000 -0.385 0.000 1.044 467 I HN 0.171 nan 8.210 nan 0.000 0.408 468 V N 1.211 121.036 119.914 -0.149 0.000 2.278 468 V HA -0.360 3.756 4.120 -0.005 0.000 0.251 468 V C 2.566 178.680 176.094 0.033 0.000 1.062 468 V CA 2.364 64.600 62.300 -0.107 0.000 1.038 468 V CB -0.725 31.030 31.823 -0.113 0.000 0.646 468 V HN 0.409 nan 8.190 nan 0.000 0.447 469 K N 0.507 120.937 120.400 0.051 0.000 2.026 469 K HA -0.166 4.151 4.320 -0.005 0.000 0.208 469 K C 2.213 178.915 176.600 0.169 0.000 1.048 469 K CA 1.656 57.997 56.287 0.091 0.000 0.929 469 K CB -0.424 32.120 32.500 0.074 0.000 0.713 469 K HN 0.371 nan 8.250 nan 0.000 0.439 470 R N -0.803 119.852 120.500 0.257 0.000 2.080 470 R HA -0.140 4.197 4.340 -0.005 0.000 0.236 470 R C 2.435 178.947 176.300 0.353 0.000 1.137 470 R CA 1.883 58.191 56.100 0.346 0.000 0.943 470 R CB -0.616 30.009 30.300 0.543 0.000 0.846 470 R HN 0.402 nan 8.270 nan 0.000 0.431 471 W N 0.616 121.925 121.300 0.014 0.000 2.332 471 W HA -0.249 4.407 4.660 -0.006 0.000 0.321 471 W C 2.547 179.041 176.519 -0.041 0.000 1.219 471 W CA 0.882 58.209 57.345 -0.031 0.000 1.277 471 W CB -0.445 28.946 29.460 -0.115 0.000 1.161 471 W HN 0.256 nan 8.180 nan 0.000 0.476 472 A N 0.839 123.763 122.820 0.173 0.000 1.869 472 A HA -0.312 4.005 4.320 -0.005 0.000 0.218 472 A C 1.792 179.339 177.584 -0.061 0.000 1.203 472 A CA 2.360 54.406 52.037 0.016 0.000 0.638 472 A CB -1.354 17.654 19.000 0.013 0.000 0.831 472 A HN 0.325 nan 8.150 nan 0.000 0.450 473 N N -1.093 117.610 118.700 0.006 0.000 2.036 473 N HA -0.185 4.552 4.740 -0.005 0.000 0.195 473 N C 1.496 176.949 175.510 -0.095 0.000 1.037 473 N CA 1.778 54.819 53.050 -0.015 0.000 0.855 473 N CB -0.700 37.870 38.487 0.138 0.000 1.033 473 N HN 0.548 nan 8.380 nan 0.000 0.423 474 F N 1.605 121.444 119.950 -0.185 0.000 2.091 474 F HA -0.213 4.310 4.527 -0.005 0.000 0.299 474 F C 2.190 177.855 175.800 -0.224 0.000 1.103 474 F CA 1.705 59.546 58.000 -0.265 0.000 1.228 474 F CB -0.501 38.249 39.000 -0.417 0.000 0.984 474 F HN 0.065 nan 8.300 nan 0.000 0.477 475 A N 0.320 123.032 122.820 -0.180 0.000 1.865 475 A HA -0.255 4.061 4.320 -0.005 0.000 0.217 475 A C 2.257 179.617 177.584 -0.373 0.000 1.191 475 A CA 2.278 54.163 52.037 -0.252 0.000 0.623 475 A CB -0.766 18.140 19.000 -0.156 0.000 0.826 475 A HN 0.511 nan 8.150 nan 0.000 0.444 476 K N -2.080 118.027 120.400 -0.488 0.000 2.062 476 K HA -0.042 4.275 4.320 -0.005 0.000 0.205 476 K C 1.023 177.197 176.600 -0.710 0.000 1.051 476 K CA 1.653 57.495 56.287 -0.742 0.000 0.941 476 K CB -0.157 31.559 32.500 -1.305 0.000 0.719 476 K HN 0.731 nan 8.250 nan 0.000 0.440 477 Y N -1.128 119.078 120.300 -0.157 0.000 2.588 477 Y HA 0.286 4.833 4.550 -0.005 0.000 0.247 477 Y C 0.823 176.599 175.900 -0.205 0.000 1.157 477 Y CA -0.308 57.708 58.100 -0.140 0.000 1.215 477 Y CB 1.312 39.724 38.460 -0.081 0.000 1.245 477 Y HN 0.117 nan 8.280 nan 0.000 0.534 478 G N 1.927 110.525 108.800 -0.336 0.000 2.246 478 G HA2 -0.307 3.649 3.960 -0.005 0.000 0.273 478 G HA3 -0.307 3.649 3.960 -0.005 0.000 0.273 478 G C -0.508 174.290 174.900 -0.171 0.000 1.055 478 G CA 0.365 45.169 45.100 -0.493 0.000 0.851 478 G HN 0.375 nan 8.290 nan 0.000 0.500 479 N N -0.491 118.119 118.700 -0.150 0.000 2.578 479 N HA 0.373 5.110 4.740 -0.005 0.000 0.282 479 N C -2.886 172.491 175.510 -0.222 0.000 1.119 479 N CA -1.469 51.474 53.050 -0.178 0.000 0.948 479 N CB 2.405 40.890 38.487 -0.003 0.000 1.546 479 N HN -0.056 nan 8.380 nan 0.000 0.525 480 P HA 0.151 nan 4.420 nan 0.000 0.228 480 P C -0.521 176.773 177.300 -0.010 0.000 1.764 480 P CA -0.151 62.748 63.100 -0.337 0.000 0.929 480 P CB 0.164 31.287 31.700 -0.961 0.000 1.675 481 Q N 0.636 120.454 119.800 0.031 0.000 2.260 481 Q HA 0.246 4.583 4.340 -0.005 0.000 0.242 481 Q C 0.237 176.329 176.000 0.153 0.000 0.932 481 Q CA 0.005 55.891 55.803 0.138 0.000 0.891 481 Q CB 1.363 30.165 28.738 0.105 0.000 1.222 481 Q HN 0.129 nan 8.270 nan 0.000 0.453 482 E N 1.684 121.978 120.200 0.156 0.000 2.101 482 E HA 0.116 4.463 4.350 -0.005 0.000 0.260 482 E C 0.178 176.834 176.600 0.093 0.000 0.897 482 E CA -0.224 56.248 56.400 0.120 0.000 0.744 482 E CB 0.760 30.528 29.700 0.113 0.000 1.140 482 E HN 0.698 nan 8.360 nan 0.000 0.419 483 T N 0.901 115.502 114.554 0.078 0.000 3.081 483 T HA 0.064 4.410 4.350 -0.005 0.000 0.255 483 T C 1.152 175.880 174.700 0.046 0.000 1.113 483 T CA 0.602 62.739 62.100 0.061 0.000 1.082 483 T CB 0.275 69.171 68.868 0.047 0.000 0.939 483 T HN 0.324 nan 8.240 nan 0.000 0.506 484 Q N 0.455 120.281 119.800 0.043 0.000 2.390 484 Q HA 0.269 4.606 4.340 -0.005 0.000 0.216 484 Q C 0.464 176.480 176.000 0.027 0.000 0.916 484 Q CA 0.169 55.991 55.803 0.031 0.000 0.911 484 Q CB 0.460 29.215 28.738 0.028 0.000 1.035 484 Q HN 0.328 nan 8.270 nan 0.000 0.541 485 N N 1.308 120.025 118.700 0.028 0.000 2.758 485 N HA 0.113 4.850 4.740 -0.005 0.000 0.293 485 N C -0.505 175.020 175.510 0.024 0.000 1.273 485 N CA 0.649 53.712 53.050 0.021 0.000 1.022 485 N CB -0.403 38.092 38.487 0.014 0.000 1.334 485 N HN 0.366 nan 8.380 nan 0.000 0.519 486 N N -1.015 117.702 118.700 0.028 0.000 2.721 486 N HA -0.244 4.493 4.740 -0.005 0.000 0.249 486 N C 0.280 175.811 175.510 0.034 0.000 1.072 486 N CA 1.179 54.247 53.050 0.029 0.000 0.710 486 N CB -2.140 36.359 38.487 0.021 0.000 0.993 486 N HN 0.316 nan 8.380 nan 0.000 0.547 487 S N -0.852 114.874 115.700 0.045 0.000 2.641 487 S HA 0.547 5.014 4.470 -0.005 0.000 0.261 487 S C 0.905 175.541 174.600 0.059 0.000 1.257 487 S CA 0.066 58.295 58.200 0.050 0.000 0.983 487 S CB 0.979 64.217 63.200 0.064 0.000 0.990 487 S HN 0.625 nan 8.310 nan 0.000 0.572 488 T N 2.239 116.827 114.554 0.057 0.000 2.870 488 T HA 0.145 4.491 4.350 -0.005 0.000 0.300 488 T C 0.407 175.179 174.700 0.120 0.000 0.989 488 T CA 0.053 62.194 62.100 0.068 0.000 1.139 488 T CB 0.622 69.513 68.868 0.039 0.000 0.920 488 T HN 0.453 nan 8.240 nan 0.000 0.537 489 S N 2.593 118.375 115.700 0.136 0.000 2.549 489 S HA 0.109 4.575 4.470 -0.005 0.000 0.283 489 S C -0.557 174.223 174.600 0.300 0.000 1.320 489 S CA -0.554 57.765 58.200 0.199 0.000 1.058 489 S CB 0.052 63.352 63.200 0.167 0.000 0.882 489 S HN 0.620 nan 8.310 nan 0.000 0.498 490 W N 8.467 129.861 121.300 0.157 0.000 2.283 490 W HA 0.402 5.059 4.660 -0.006 0.000 0.317 490 W C -2.638 174.096 176.519 0.358 0.000 1.042 490 W CA -3.233 54.249 57.345 0.229 0.000 1.348 490 W CB 0.222 29.793 29.460 0.185 0.000 1.216 490 W HN 0.452 nan 8.180 nan 0.000 0.404 491 P HA 0.020 nan 4.420 nan 0.000 0.272 491 P C -0.246 177.340 177.300 0.477 0.000 1.223 491 P CA 0.006 63.399 63.100 0.488 0.000 0.784 491 P CB 1.596 33.501 31.700 0.342 0.000 0.923 492 V N 3.418 123.450 119.914 0.196 0.000 2.740 492 V HA -0.031 4.086 4.120 -0.005 0.000 0.303 492 V C 0.602 176.734 176.094 0.063 0.000 1.054 492 V CA 0.113 62.331 62.300 -0.137 0.000 1.106 492 V CB -0.418 31.298 31.823 -0.177 0.000 0.957 492 V HN 0.444 nan 8.190 nan 0.000 0.486 493 F N 6.096 125.995 119.950 -0.085 0.000 2.405 493 F HA 0.345 4.868 4.527 -0.005 0.000 0.358 493 F C 0.539 176.352 175.800 0.022 0.000 1.151 493 F CA -0.123 57.915 58.000 0.064 0.000 1.161 493 F CB -0.045 39.045 39.000 0.150 0.000 1.245 493 F HN 0.380 nan 8.300 nan 0.000 0.545 494 K N 2.828 123.039 120.400 -0.316 0.000 2.098 494 K HA 0.129 4.446 4.320 -0.005 0.000 0.261 494 K C 1.146 177.482 176.600 -0.441 0.000 0.987 494 K CA 0.126 56.263 56.287 -0.251 0.000 0.916 494 K CB 1.804 34.212 32.500 -0.154 0.000 1.039 494 K HN 0.681 nan 8.250 nan 0.000 0.455 495 S N 0.997 116.566 115.700 -0.218 0.000 2.474 495 S HA -0.104 4.363 4.470 -0.005 0.000 0.235 495 S C 1.254 175.750 174.600 -0.174 0.000 0.997 495 S CA 1.684 59.780 58.200 -0.173 0.000 0.949 495 S CB -0.135 63.039 63.200 -0.043 0.000 0.766 495 S HN 0.692 nan 8.310 nan 0.000 0.517 496 T N 2.144 116.601 114.554 -0.163 0.000 2.684 496 T HA 0.043 4.390 4.350 -0.005 0.000 0.253 496 T C 1.582 176.200 174.700 -0.136 0.000 1.057 496 T CA 1.341 63.370 62.100 -0.119 0.000 1.162 496 T CB -0.573 68.242 68.868 -0.090 0.000 0.868 496 T HN 0.584 nan 8.240 nan 0.000 0.409 497 E N 1.166 121.271 120.200 -0.158 0.000 2.318 497 E HA 0.111 4.457 4.350 -0.005 0.000 0.193 497 E C 0.122 176.624 176.600 -0.163 0.000 0.998 497 E CA -0.108 56.219 56.400 -0.121 0.000 0.859 497 E CB -0.248 29.404 29.700 -0.079 0.000 0.812 497 E HN 0.445 nan 8.360 nan 0.000 0.492 498 Q N 1.045 120.613 119.800 -0.387 0.000 2.447 498 Q HA -0.209 4.128 4.340 -0.005 0.000 0.348 498 Q C -1.038 174.941 176.000 -0.034 0.000 1.421 498 Q CA 0.497 55.948 55.803 -0.587 0.000 0.978 498 Q CB -1.221 27.340 28.738 -0.295 0.000 1.191 498 Q HN 0.257 nan 8.270 nan 0.000 0.371 499 K N 1.287 121.720 120.400 0.056 0.000 2.118 499 K HA 0.574 4.891 4.320 -0.005 0.000 0.267 499 K C -0.298 176.672 176.600 0.616 0.000 0.991 499 K CA -0.478 55.974 56.287 0.274 0.000 0.916 499 K CB 0.862 33.465 32.500 0.172 0.000 1.041 499 K HN 0.278 nan 8.250 nan 0.000 0.455 500 Y N -0.975 119.552 120.300 0.378 0.000 2.615 500 Y HA 0.630 5.177 4.550 -0.005 0.000 0.341 500 Y C -1.562 174.495 175.900 0.261 0.000 1.089 500 Y CA -1.734 56.653 58.100 0.478 0.000 1.049 500 Y CB 0.798 39.575 38.460 0.528 0.000 1.296 500 Y HN 0.350 nan 8.280 nan 0.000 0.470 501 L N 2.705 124.010 121.223 0.137 0.000 2.322 501 L HA 0.677 5.014 4.340 -0.005 0.000 0.281 501 L C -0.061 176.806 176.870 -0.004 0.000 1.014 501 L CA -0.264 54.452 54.840 -0.206 0.000 0.815 501 L CB 1.715 43.279 42.059 -0.826 0.000 1.247 501 L HN 0.968 nan 8.230 nan 0.000 0.421 502 T N 3.502 118.057 114.554 0.002 0.000 2.856 502 T HA 0.555 4.902 4.350 -0.005 0.000 0.292 502 T C -0.165 174.533 174.700 -0.002 0.000 0.980 502 T CA -0.629 61.554 62.100 0.138 0.000 1.091 502 T CB 0.484 69.447 68.868 0.157 0.000 0.936 502 T HN 0.525 nan 8.240 nan 0.000 0.503 503 L N 4.204 125.419 121.223 -0.014 0.000 2.305 503 L HA 0.605 4.942 4.340 -0.005 0.000 0.284 503 L C -0.167 176.525 176.870 -0.296 0.000 1.013 503 L CA -0.800 53.960 54.840 -0.133 0.000 0.819 503 L CB 0.880 42.904 42.059 -0.058 0.000 1.227 503 L HN 1.017 nan 8.230 nan 0.000 0.417 504 N N -0.795 117.761 118.700 -0.241 0.000 3.227 504 N HA 0.170 4.907 4.740 -0.005 0.000 0.241 504 N C 0.304 175.692 175.510 -0.203 0.000 1.480 504 N CA -0.247 52.649 53.050 -0.257 0.000 0.886 504 N CB 0.877 39.275 38.487 -0.148 0.000 1.406 504 N HN 0.307 nan 8.380 nan 0.000 0.514 505 T N -2.974 111.457 114.554 -0.205 0.000 2.942 505 T HA 0.052 4.399 4.350 -0.005 0.000 0.265 505 T C 0.622 175.278 174.700 -0.073 0.000 1.062 505 T CA 1.306 63.303 62.100 -0.173 0.000 1.139 505 T CB -0.373 68.391 68.868 -0.173 0.000 0.883 505 T HN 0.562 nan 8.240 nan 0.000 0.468 506 E N 2.401 122.578 120.200 -0.038 0.000 2.408 506 E HA 0.188 4.535 4.350 -0.005 0.000 0.289 506 E C 0.793 177.378 176.600 -0.025 0.000 0.770 506 E CA 0.710 57.099 56.400 -0.019 0.000 1.717 506 E CB -0.052 29.647 29.700 -0.001 0.000 1.271 506 E HN 0.562 nan 8.360 nan 0.000 0.567 507 S N 0.413 116.102 115.700 -0.018 0.000 2.454 507 S HA 0.379 4.846 4.470 -0.005 0.000 0.306 507 S C -0.261 174.323 174.600 -0.027 0.000 1.100 507 S CA -0.874 57.315 58.200 -0.018 0.000 1.087 507 S CB 1.230 64.426 63.200 -0.007 0.000 1.019 507 S HN 0.324 nan 8.310 nan 0.000 0.480 508 T N 1.733 116.266 114.554 -0.035 0.000 2.794 508 T HA 0.509 4.855 4.350 -0.005 0.000 0.296 508 T C -0.109 174.568 174.700 -0.039 0.000 0.949 508 T CA -0.762 61.310 62.100 -0.047 0.000 1.101 508 T CB 0.117 68.947 68.868 -0.063 0.000 0.905 508 T HN 0.755 nan 8.240 nan 0.000 0.516 509 R N 2.393 122.868 120.500 -0.043 0.000 2.832 509 R HA 0.587 4.923 4.340 -0.005 0.000 0.271 509 R C -0.278 175.963 176.300 -0.099 0.000 0.996 509 R CA -1.164 54.906 56.100 -0.050 0.000 0.977 509 R CB 1.394 31.672 30.300 -0.035 0.000 1.168 509 R HN 0.546 nan 8.270 nan 0.000 0.482 510 I N 3.171 123.688 120.570 -0.089 0.000 2.331 510 I HA 0.337 4.504 4.170 -0.005 0.000 0.292 510 I C 0.213 176.216 176.117 -0.190 0.000 0.998 510 I CA 0.123 61.350 61.300 -0.121 0.000 1.267 510 I CB 0.954 38.940 38.000 -0.023 0.000 1.386 510 I HN 0.523 nan 8.210 nan 0.000 0.476 511 M N 4.891 124.245 119.600 -0.410 0.000 2.667 511 M HA 0.458 4.935 4.480 -0.005 0.000 0.286 511 M C -0.311 175.819 176.300 -0.283 0.000 1.270 511 M CA -0.702 54.358 55.300 -0.399 0.000 0.826 511 M CB 2.806 35.102 32.600 -0.507 0.000 1.743 511 M HN 0.544 nan 8.290 nan 0.000 0.460 512 T N -1.961 112.610 114.554 0.028 0.000 2.885 512 T HA 0.545 4.892 4.350 -0.005 0.000 0.285 512 T C -0.390 174.491 174.700 0.301 0.000 1.019 512 T CA -0.871 61.338 62.100 0.181 0.000 1.010 512 T CB 1.696 70.608 68.868 0.073 0.000 1.022 512 T HN 0.702 nan 8.240 nan 0.000 0.466 513 K N 0.449 120.991 120.400 0.237 0.000 3.393 513 K HA -0.146 4.171 4.320 -0.005 0.000 0.272 513 K C -0.237 176.397 176.600 0.057 0.000 1.004 513 K CA -0.190 56.162 56.287 0.109 0.000 0.764 513 K CB -1.517 31.023 32.500 0.068 0.000 1.373 513 K HN 0.611 nan 8.250 nan 0.000 0.458 514 L N 1.880 123.043 121.223 -0.101 0.000 2.640 514 L HA -0.062 4.275 4.340 -0.005 0.000 0.280 514 L C 0.610 177.377 176.870 -0.172 0.000 1.229 514 L CA 0.841 55.460 54.840 -0.367 0.000 0.919 514 L CB 0.106 41.636 42.059 -0.882 0.000 1.168 514 L HN 0.373 nan 8.230 nan 0.000 0.496 515 R N 3.220 123.660 120.500 -0.100 0.000 3.225 515 R HA -0.282 4.055 4.340 -0.005 0.000 0.245 515 R C 1.104 177.430 176.300 0.044 0.000 0.928 515 R CA 0.729 56.831 56.100 0.004 0.000 0.632 515 R CB -2.176 28.143 30.300 0.033 0.000 1.038 515 R HN 0.874 nan 8.270 nan 0.000 0.461 516 A N 0.587 123.431 122.820 0.039 0.000 1.855 516 A HA -0.263 4.054 4.320 -0.005 0.000 0.215 516 A C 2.068 179.701 177.584 0.082 0.000 1.191 516 A CA 1.614 53.683 52.037 0.054 0.000 0.613 516 A CB -0.251 18.775 19.000 0.044 0.000 0.829 516 A HN 0.483 nan 8.150 nan 0.000 0.442 517 Q N -0.397 119.451 119.800 0.079 0.000 2.012 517 Q HA -0.314 4.022 4.340 -0.005 0.000 0.211 517 Q C 2.139 178.228 176.000 0.148 0.000 1.009 517 Q CA 2.856 58.721 55.803 0.105 0.000 0.866 517 Q CB -0.447 28.335 28.738 0.073 0.000 0.945 517 Q HN 0.708 nan 8.270 nan 0.000 0.414 518 Q N -1.127 118.751 119.800 0.130 0.000 2.084 518 Q HA -0.073 4.264 4.340 -0.005 0.000 0.202 518 Q C 2.361 178.493 176.000 0.220 0.000 0.978 518 Q CA 1.719 57.556 55.803 0.057 0.000 0.844 518 Q CB -0.533 28.328 28.738 0.205 0.000 0.898 518 Q HN 0.459 nan 8.270 nan 0.000 0.426 519 c N 0.216 118.973 118.600 0.262 0.000 2.437 519 c HA 0.003 4.570 4.570 -0.005 0.000 0.283 519 c C 2.488 176.723 174.090 0.241 0.000 1.424 519 c CA 0.199 56.715 56.329 0.313 0.000 1.782 519 c CB -0.816 41.811 42.510 0.195 0.000 1.833 519 c HN 0.448 nan 8.230 nan 0.000 0.532 520 R N 0.365 120.969 120.500 0.173 0.000 2.070 520 R HA -0.165 4.172 4.340 -0.005 0.000 0.233 520 R C 2.092 178.485 176.300 0.154 0.000 1.137 520 R CA 1.895 58.082 56.100 0.146 0.000 0.945 520 R CB -0.563 29.814 30.300 0.129 0.000 0.845 520 R HN 0.519 nan 8.270 nan 0.000 0.430 521 F N -0.220 119.689 119.950 -0.069 0.000 2.065 521 F HA -0.256 4.268 4.527 -0.006 0.000 0.298 521 F C 1.530 177.229 175.800 -0.168 0.000 1.112 521 F CA 1.962 59.841 58.000 -0.202 0.000 1.212 521 F CB -0.427 38.120 39.000 -0.754 0.000 0.975 521 F HN 0.098 nan 8.300 nan 0.000 0.476 522 W N 0.072 121.502 121.300 0.216 0.000 2.388 522 W HA -0.120 4.537 4.660 -0.006 0.000 0.294 522 W C 2.552 179.123 176.519 0.087 0.000 1.212 522 W CA 1.486 58.912 57.345 0.134 0.000 1.271 522 W CB -0.817 28.777 29.460 0.223 0.000 1.126 522 W HN -0.114 nan 8.180 nan 0.000 0.535 523 T N -1.363 113.366 114.554 0.292 0.000 2.939 523 T HA -0.057 4.289 4.350 -0.005 0.000 0.254 523 T C 1.797 176.575 174.700 0.129 0.000 1.041 523 T CA 1.533 63.748 62.100 0.192 0.000 1.142 523 T CB -0.204 68.758 68.868 0.157 0.000 0.874 523 T HN -0.058 nan 8.240 nan 0.000 0.452 524 S N 0.236 116.002 115.700 0.109 0.000 2.444 524 S HA 0.288 4.755 4.470 -0.005 0.000 0.223 524 S C 1.522 176.195 174.600 0.122 0.000 1.054 524 S CA 0.001 58.261 58.200 0.100 0.000 0.947 524 S CB -0.198 63.059 63.200 0.095 0.000 0.850 524 S HN 0.508 nan 8.310 nan 0.000 0.527 525 F N 0.757 120.617 119.950 -0.151 0.000 2.123 525 F HA 0.049 4.573 4.527 -0.005 0.000 0.289 525 F C 2.001 177.639 175.800 -0.270 0.000 1.099 525 F CA 0.817 58.675 58.000 -0.238 0.000 1.234 525 F CB -0.195 38.582 39.000 -0.371 0.000 1.034 525 F HN 0.188 nan 8.300 nan 0.000 0.479 526 F N 2.267 121.687 119.950 -0.885 0.000 2.202 526 F HA -0.054 4.470 4.527 -0.006 0.000 0.301 526 F C -1.192 174.369 175.800 -0.398 0.000 1.082 526 F CA 1.058 58.501 58.000 -0.929 0.000 1.313 526 F CB -1.573 36.950 39.000 -0.795 0.000 1.024 526 F HN -0.059 nan 8.300 nan 0.000 0.495 527 P HA -0.115 nan 4.420 nan 0.000 0.234 527 P C 0.815 178.017 177.300 -0.164 0.000 1.167 527 P CA 1.439 64.496 63.100 -0.073 0.000 0.763 527 P CB -0.018 31.706 31.700 0.041 0.000 0.835 528 K N -0.796 119.471 120.400 -0.222 0.000 2.284 528 K HA 0.045 4.362 4.320 -0.005 0.000 0.198 528 K C 1.116 177.601 176.600 -0.191 0.000 1.048 528 K CA 0.158 56.367 56.287 -0.130 0.000 0.987 528 K CB -0.264 32.245 32.500 0.015 0.000 0.800 528 K HN 0.072 nan 8.250 nan 0.000 0.486 529 V N 0.000 119.651 119.914 -0.439 0.000 2.409 529 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 529 V CA 0.000 62.079 62.300 -0.368 0.000 1.235 529 V CB 0.000 31.417 31.823 -0.677 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556