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 1lwc_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWXXXXXIP HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYVD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGXX XXXXXXXXXP PFLWMGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXXTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.632 176.600 0.054 0.000 1.382 6 E CA 0.000 56.427 56.400 0.046 0.000 0.976 6 E CB 0.000 29.721 29.700 0.035 0.000 0.812 7 T N -0.084 114.507 114.554 0.061 0.000 2.884 7 T HA 0.323 4.676 4.350 0.004 0.000 0.298 7 T C 0.301 175.042 174.700 0.068 0.000 0.998 7 T CA -0.492 61.651 62.100 0.072 0.000 1.124 7 T CB 1.045 69.962 68.868 0.082 0.000 0.931 7 T HN 0.213 nan 8.240 nan 0.000 0.531 8 V N 6.054 126.014 119.914 0.077 0.000 2.583 8 V HA 0.574 4.696 4.120 0.004 0.000 0.287 8 V C -2.280 173.862 176.094 0.080 0.000 1.051 8 V CA -2.018 60.326 62.300 0.074 0.000 1.010 8 V CB 0.616 32.487 31.823 0.081 0.000 0.988 8 V HN 0.929 nan 8.190 nan 0.000 0.478 9 P HA 0.339 nan 4.420 nan 0.000 0.281 9 P C -0.975 176.345 177.300 0.033 0.000 1.252 9 P CA -0.084 63.050 63.100 0.057 0.000 0.778 9 P CB 1.426 33.155 31.700 0.047 0.000 0.895 10 V N 3.541 123.453 119.914 -0.003 0.000 2.769 10 V HA 0.558 4.680 4.120 0.004 0.000 0.312 10 V C 0.268 176.288 176.094 -0.123 0.000 1.061 10 V CA -0.670 61.558 62.300 -0.121 0.000 0.931 10 V CB 2.210 33.859 31.823 -0.290 0.000 1.010 10 V HN 0.488 nan 8.190 nan 0.000 0.433 11 K N 2.017 122.341 120.400 -0.127 0.000 2.480 11 K HA 0.707 5.030 4.320 0.004 0.000 0.258 11 K C -1.448 175.201 176.600 0.083 0.000 0.990 11 K CA -0.912 55.410 56.287 0.058 0.000 0.857 11 K CB 2.595 35.110 32.500 0.025 0.000 1.384 11 K HN 0.476 nan 8.250 nan 0.000 0.446 12 L N 2.025 123.338 121.223 0.150 0.000 2.375 12 L HA 0.306 4.649 4.340 0.004 0.000 0.271 12 L C 0.207 177.069 176.870 -0.014 0.000 1.107 12 L CA -0.506 54.362 54.840 0.048 0.000 0.806 12 L CB 0.641 42.633 42.059 -0.111 0.000 1.146 12 L HN 0.418 nan 8.230 nan 0.000 0.447 13 K N 2.467 122.846 120.400 -0.034 0.000 2.527 13 K HA 0.022 4.345 4.320 0.004 0.000 0.278 13 K C -2.224 174.365 176.600 -0.018 0.000 0.981 13 K CA -1.217 55.047 56.287 -0.038 0.000 1.009 13 K CB -0.170 32.312 32.500 -0.030 0.000 0.895 13 K HN 0.283 nan 8.250 nan 0.000 0.493 14 P HA -0.196 nan 4.420 nan 0.000 0.257 14 P C 0.656 177.961 177.300 0.008 0.000 1.153 14 P CA 1.481 64.584 63.100 0.006 0.000 0.762 14 P CB 0.202 31.910 31.700 0.012 0.000 0.743 15 G N 2.452 111.260 108.800 0.013 0.000 2.267 15 G HA2 -0.319 3.643 3.960 0.004 0.000 0.257 15 G HA3 -0.319 3.643 3.960 0.004 0.000 0.257 15 G C 0.293 175.199 174.900 0.011 0.000 0.998 15 G CA -0.007 45.103 45.100 0.016 0.000 0.620 15 G HN 0.480 nan 8.290 nan 0.000 0.529 16 M N 0.990 120.585 119.600 -0.007 0.000 2.242 16 M HA 0.449 4.932 4.480 0.004 0.000 0.344 16 M C 0.304 176.569 176.300 -0.058 0.000 1.140 16 M CA -0.167 55.117 55.300 -0.027 0.000 1.160 16 M CB 0.834 33.407 32.600 -0.044 0.000 1.491 16 M HN 0.268 nan 8.290 nan 0.000 0.459 17 D N 0.992 121.364 120.400 -0.047 0.000 2.442 17 D HA 0.538 5.181 4.640 0.004 0.000 0.254 17 D C -0.188 175.986 176.300 -0.209 0.000 1.069 17 D CA -0.244 53.729 54.000 -0.044 0.000 1.017 17 D CB 1.310 42.179 40.800 0.114 0.000 1.172 17 D HN 0.635 nan 8.370 nan 0.000 0.561 18 G N -0.015 108.578 108.800 -0.345 0.000 2.599 18 G HA2 0.392 4.354 3.960 0.004 0.000 0.264 18 G HA3 0.392 4.354 3.960 0.004 0.000 0.264 18 G C -2.238 172.639 174.900 -0.038 0.000 1.200 18 G CA -0.910 43.788 45.100 -0.671 0.000 0.896 18 G HN 0.449 nan 8.290 nan 0.000 0.536 19 P HA 0.240 nan 4.420 nan 0.000 0.271 19 P C -0.903 176.566 177.300 0.282 0.000 1.216 19 P CA -0.092 63.095 63.100 0.144 0.000 0.776 19 P CB 1.252 33.022 31.700 0.117 0.000 0.881 20 K N 1.746 122.265 120.400 0.199 0.000 3.206 20 K HA 0.286 4.609 4.320 0.004 0.000 0.180 20 K C -0.683 175.988 176.600 0.117 0.000 1.088 20 K CA -0.417 55.963 56.287 0.156 0.000 0.872 20 K CB 0.876 33.445 32.500 0.115 0.000 0.976 20 K HN 0.205 nan 8.250 nan 0.000 0.564 21 V N 1.478 121.469 119.914 0.129 0.000 2.498 21 V HA 0.177 4.300 4.120 0.004 0.000 0.279 21 V C 0.482 176.643 176.094 0.111 0.000 1.048 21 V CA -0.715 61.660 62.300 0.124 0.000 0.967 21 V CB 1.099 33.005 31.823 0.139 0.000 0.988 21 V HN 0.316 nan 8.190 nan 0.000 0.473 22 K N 2.751 123.221 120.400 0.117 0.000 2.448 22 K HA 0.130 4.453 4.320 0.004 0.000 0.278 22 K C 0.049 176.722 176.600 0.121 0.000 1.009 22 K CA 0.013 56.359 56.287 0.098 0.000 0.995 22 K CB 0.367 32.927 32.500 0.100 0.000 0.917 22 K HN 0.705 nan 8.250 nan 0.000 0.481 23 Q N 3.965 123.803 119.800 0.063 0.000 2.294 23 Q HA 0.077 4.420 4.340 0.004 0.000 0.257 23 Q C -1.408 174.644 176.000 0.087 0.000 0.955 23 Q CA -0.332 55.500 55.803 0.049 0.000 0.936 23 Q CB 0.542 29.270 28.738 -0.016 0.000 1.188 23 Q HN 0.560 nan 8.270 nan 0.000 0.420 24 W N 7.792 129.126 121.300 0.056 0.000 2.216 24 W HA 0.255 4.917 4.660 0.003 0.000 0.326 24 W C -2.218 174.331 176.519 0.051 0.000 1.319 24 W CA -1.902 55.515 57.345 0.121 0.000 1.213 24 W CB 0.793 30.438 29.460 0.308 0.000 1.171 24 W HN 0.598 nan 8.180 nan 0.000 0.557 25 P HA -0.014 nan 4.420 nan 0.000 0.264 25 P C -0.645 176.693 177.300 0.064 0.000 1.183 25 P CA 0.804 63.812 63.100 -0.152 0.000 0.763 25 P CB 0.846 32.365 31.700 -0.302 0.000 0.807 26 L N 1.994 123.222 121.223 0.008 0.000 2.304 26 L HA 0.531 4.873 4.340 0.004 0.000 0.268 26 L C 1.191 178.033 176.870 -0.046 0.000 1.010 26 L CA -0.942 53.903 54.840 0.008 0.000 0.813 26 L CB 1.540 43.584 42.059 -0.024 0.000 1.315 26 L HN 0.334 nan 8.230 nan 0.000 0.445 27 T N -3.818 110.695 114.554 -0.069 0.000 2.913 27 T HA 0.122 4.474 4.350 0.004 0.000 0.287 27 T C 0.790 175.434 174.700 -0.092 0.000 1.008 27 T CA -0.587 61.465 62.100 -0.080 0.000 1.067 27 T CB 1.666 70.483 68.868 -0.086 0.000 0.996 27 T HN 0.785 nan 8.240 nan 0.000 0.513 28 E N 0.729 120.883 120.200 -0.075 0.000 2.130 28 E HA -0.286 4.067 4.350 0.004 0.000 0.196 28 E C 1.823 178.356 176.600 -0.111 0.000 0.998 28 E CA 1.727 58.080 56.400 -0.079 0.000 0.806 28 E CB -0.033 29.635 29.700 -0.053 0.000 0.738 28 E HN 0.895 nan 8.360 nan 0.000 0.459 29 E N 0.193 120.326 120.200 -0.111 0.000 2.012 29 E HA -0.247 4.105 4.350 0.004 0.000 0.197 29 E C 1.995 178.383 176.600 -0.353 0.000 1.007 29 E CA 1.468 57.772 56.400 -0.161 0.000 0.816 29 E CB 0.083 29.738 29.700 -0.075 0.000 0.762 29 E HN 0.097 nan 8.360 nan 0.000 0.451 30 K N 0.375 120.563 120.400 -0.354 0.000 2.063 30 K HA -0.155 4.167 4.320 0.004 0.000 0.208 30 K C 2.295 178.688 176.600 -0.346 0.000 1.048 30 K CA 1.122 57.138 56.287 -0.452 0.000 0.928 30 K CB -0.479 31.866 32.500 -0.258 0.000 0.713 30 K HN 0.355 nan 8.250 nan 0.000 0.442 31 I N 1.370 121.808 120.570 -0.220 0.000 2.179 31 I HA -0.292 3.881 4.170 0.004 0.000 0.242 31 I C 2.382 178.400 176.117 -0.165 0.000 1.088 31 I CA 1.367 62.573 61.300 -0.157 0.000 1.357 31 I CB -0.204 37.732 38.000 -0.108 0.000 1.051 31 I HN 0.186 nan 8.210 nan 0.000 0.409 32 K N 0.794 121.086 120.400 -0.180 0.000 2.063 32 K HA -0.191 4.132 4.320 0.004 0.000 0.208 32 K C 2.261 178.742 176.600 -0.199 0.000 1.048 32 K CA 1.591 57.786 56.287 -0.152 0.000 0.928 32 K CB -0.307 32.116 32.500 -0.128 0.000 0.713 32 K HN 0.324 nan 8.250 nan 0.000 0.442 33 A N 1.636 124.238 122.820 -0.364 0.000 1.883 33 A HA -0.169 4.153 4.320 0.004 0.000 0.217 33 A C 2.157 179.587 177.584 -0.257 0.000 1.186 33 A CA 1.376 53.137 52.037 -0.461 0.000 0.624 33 A CB -0.756 17.584 19.000 -1.100 0.000 0.822 33 A HN 0.185 nan 8.150 nan 0.000 0.444 34 L N -0.472 120.612 121.223 -0.233 0.000 2.131 34 L HA -0.173 4.170 4.340 0.004 0.000 0.210 34 L C 2.510 179.347 176.870 -0.055 0.000 1.092 34 L CA 1.023 55.792 54.840 -0.119 0.000 0.759 34 L CB -0.417 41.585 42.059 -0.095 0.000 0.903 34 L HN 0.285 nan 8.230 nan 0.000 0.435 35 V N -0.264 119.617 119.914 -0.054 0.000 2.323 35 V HA -0.278 3.845 4.120 0.004 0.000 0.244 35 V C 2.416 178.501 176.094 -0.015 0.000 1.041 35 V CA 1.906 64.202 62.300 -0.006 0.000 1.025 35 V CB -0.457 31.358 31.823 -0.014 0.000 0.656 35 V HN 0.510 nan 8.190 nan 0.000 0.451 36 E N 0.419 120.596 120.200 -0.038 0.000 2.086 36 E HA -0.260 4.092 4.350 0.004 0.000 0.200 36 E C 2.141 178.733 176.600 -0.014 0.000 1.012 36 E CA 2.233 58.620 56.400 -0.021 0.000 0.812 36 E CB -0.221 29.466 29.700 -0.022 0.000 0.743 36 E HN 0.595 nan 8.360 nan 0.000 0.453 37 I N 0.409 120.965 120.570 -0.024 0.000 2.113 37 I HA -0.332 3.841 4.170 0.004 0.000 0.238 37 I C 2.636 178.721 176.117 -0.053 0.000 1.070 37 I CA 1.075 62.365 61.300 -0.016 0.000 1.332 37 I CB -0.498 37.496 38.000 -0.011 0.000 1.044 37 I HN 0.374 nan 8.210 nan 0.000 0.402 38 C N 0.633 119.878 119.300 -0.091 0.000 2.411 38 C HA -0.150 4.312 4.460 0.004 0.000 0.279 38 C C 2.989 177.867 174.990 -0.187 0.000 1.288 38 C CA 1.461 60.343 59.018 -0.227 0.000 1.764 38 C CB -1.267 26.283 27.740 -0.316 0.000 1.974 38 C HN 0.553 nan 8.230 nan 0.000 0.498 39 T N 0.318 114.842 114.554 -0.049 0.000 2.833 39 T HA -0.192 4.161 4.350 0.004 0.000 0.269 39 T C 1.679 176.364 174.700 -0.024 0.000 1.054 39 T CA 1.828 63.926 62.100 -0.003 0.000 1.135 39 T CB -0.226 68.653 68.868 0.017 0.000 0.869 39 T HN 0.624 nan 8.240 nan 0.000 0.466 40 E N 0.571 120.753 120.200 -0.031 0.000 2.299 40 E HA 0.156 4.509 4.350 0.004 0.000 0.193 40 E C 2.000 178.578 176.600 -0.037 0.000 0.998 40 E CA 0.564 56.953 56.400 -0.019 0.000 0.851 40 E CB -0.242 29.459 29.700 0.002 0.000 0.795 40 E HN 0.424 nan 8.360 nan 0.000 0.492 41 M N -0.108 119.441 119.600 -0.085 0.000 2.349 41 M HA -0.038 4.444 4.480 0.004 0.000 0.266 41 M C 2.108 178.324 176.300 -0.140 0.000 1.076 41 M CA 1.122 56.346 55.300 -0.126 0.000 1.126 41 M CB 0.039 32.513 32.600 -0.211 0.000 1.392 41 M HN 0.168 nan 8.290 nan 0.000 0.440 42 E N 0.807 120.928 120.200 -0.131 0.000 2.046 42 E HA -0.178 4.175 4.350 0.004 0.000 0.190 42 E C 1.752 178.333 176.600 -0.032 0.000 0.982 42 E CA 1.090 57.447 56.400 -0.072 0.000 0.800 42 E CB 0.180 29.883 29.700 0.004 0.000 0.756 42 E HN 0.345 nan 8.360 nan 0.000 0.449 43 K N 0.269 120.656 120.400 -0.021 0.000 2.218 43 K HA -0.175 4.147 4.320 0.004 0.000 0.205 43 K C 1.393 177.989 176.600 -0.007 0.000 1.046 43 K CA 1.573 57.856 56.287 -0.007 0.000 0.933 43 K CB -0.001 32.497 32.500 -0.002 0.000 0.728 43 K HN 0.247 nan 8.250 nan 0.000 0.454 44 E N -0.595 119.596 120.200 -0.015 0.000 2.444 44 E HA 0.085 4.437 4.350 0.004 0.000 0.191 44 E C 0.536 177.129 176.600 -0.012 0.000 1.041 44 E CA 0.163 56.561 56.400 -0.004 0.000 0.883 44 E CB 0.649 30.353 29.700 0.006 0.000 1.024 44 E HN 0.372 nan 8.360 nan 0.000 0.470 45 G N 2.372 111.157 108.800 -0.024 0.000 2.258 45 G HA2 -0.370 3.592 3.960 0.004 0.000 0.274 45 G HA3 -0.370 3.592 3.960 0.004 0.000 0.274 45 G C 0.821 175.695 174.900 -0.043 0.000 1.021 45 G CA 1.081 46.166 45.100 -0.024 0.000 0.798 45 G HN 0.246 nan 8.290 nan 0.000 0.507 46 K N -0.678 119.666 120.400 -0.093 0.000 2.186 46 K HA 0.350 4.673 4.320 0.004 0.000 0.202 46 K C 1.552 178.050 176.600 -0.171 0.000 1.052 46 K CA 1.321 57.519 56.287 -0.149 0.000 0.965 46 K CB 0.137 32.467 32.500 -0.285 0.000 0.746 46 K HN 0.805 nan 8.250 nan 0.000 0.457 47 I N -3.680 116.767 120.570 -0.206 0.000 3.042 47 I HA 0.507 4.680 4.170 0.004 0.000 0.310 47 I C -0.899 175.171 176.117 -0.079 0.000 1.117 47 I CA -0.949 60.217 61.300 -0.224 0.000 1.003 47 I CB 2.540 40.276 38.000 -0.441 0.000 1.228 47 I HN -0.321 nan 8.210 nan 0.000 0.443 48 S N 1.531 117.236 115.700 0.008 0.000 2.549 48 S HA 0.460 4.933 4.470 0.004 0.000 0.280 48 S C -0.658 173.999 174.600 0.095 0.000 1.109 48 S CA -0.912 57.323 58.200 0.058 0.000 0.905 48 S CB 2.178 65.377 63.200 -0.002 0.000 1.081 48 S HN 0.524 nan 8.310 nan 0.000 0.477 49 K N 1.419 121.820 120.400 0.001 0.000 2.187 49 K HA 0.481 4.804 4.320 0.004 0.000 0.247 49 K C -0.032 176.457 176.600 -0.186 0.000 1.019 49 K CA -0.086 56.055 56.287 -0.244 0.000 0.893 49 K CB 0.255 32.586 32.500 -0.282 0.000 1.025 49 K HN 0.633 nan 8.250 nan 0.000 0.500 50 I N -3.554 116.874 120.570 -0.237 0.000 3.191 50 I HA 0.599 4.772 4.170 0.004 0.000 0.313 50 I C -0.157 175.864 176.117 -0.161 0.000 1.193 50 I CA -1.181 60.018 61.300 -0.169 0.000 0.968 50 I CB 2.062 39.969 38.000 -0.154 0.000 1.262 50 I HN 0.574 nan 8.210 nan 0.000 0.456 51 G N 0.779 109.504 108.800 -0.125 0.000 2.601 51 G HA2 0.605 4.568 3.960 0.004 0.000 0.317 51 G HA3 0.605 4.568 3.960 0.004 0.000 0.317 51 G C -2.349 172.485 174.900 -0.110 0.000 1.246 51 G CA -1.633 43.399 45.100 -0.114 0.000 1.012 51 G HN 0.480 nan 8.290 nan 0.000 0.494 52 P HA -0.135 nan 4.420 nan 0.000 0.216 52 P C 1.739 178.979 177.300 -0.100 0.000 1.150 52 P CA 1.386 64.428 63.100 -0.097 0.000 0.843 52 P CB 0.219 31.870 31.700 -0.082 0.000 0.787 53 E N -0.775 119.370 120.200 -0.091 0.000 2.463 53 E HA -0.166 4.187 4.350 0.004 0.000 0.201 53 E C 0.305 176.838 176.600 -0.111 0.000 1.045 53 E CA 0.851 57.197 56.400 -0.090 0.000 0.872 53 E CB -0.903 28.755 29.700 -0.071 0.000 0.797 53 E HN 0.203 nan 8.360 nan 0.000 0.538 54 N N 1.667 120.295 118.700 -0.120 0.000 2.437 54 N HA 0.135 4.878 4.740 0.004 0.000 0.259 54 N C -1.981 173.409 175.510 -0.199 0.000 0.983 54 N CA -2.047 50.922 53.050 -0.136 0.000 0.937 54 N CB 1.794 40.233 38.487 -0.080 0.000 1.122 54 N HN -0.109 nan 8.380 nan 0.000 0.499 55 P HA 0.142 nan 4.420 nan 0.000 0.275 55 P C -0.421 176.657 177.300 -0.370 0.000 1.310 55 P CA 0.027 62.901 63.100 -0.376 0.000 0.904 55 P CB 0.305 31.760 31.700 -0.409 0.000 1.381 56 Y N 1.055 121.362 120.300 0.011 0.000 2.299 56 Y HA 0.413 4.965 4.550 0.004 0.000 0.335 56 Y C 1.251 177.176 175.900 0.041 0.000 1.287 56 Y CA -0.030 58.097 58.100 0.046 0.000 1.424 56 Y CB 0.329 38.842 38.460 0.088 0.000 1.326 56 Y HN -0.074 nan 8.280 nan 0.000 0.567 57 N N -0.616 118.239 118.700 0.258 0.000 2.647 57 N HA 0.200 4.942 4.740 0.004 0.000 0.259 57 N C -1.984 173.635 175.510 0.182 0.000 1.098 57 N CA -0.255 52.902 53.050 0.179 0.000 0.984 57 N CB 1.655 40.202 38.487 0.100 0.000 1.683 57 N HN 0.630 nan 8.380 nan 0.000 0.501 58 T N 2.620 117.286 114.554 0.188 0.000 2.863 58 T HA 0.569 4.921 4.350 0.004 0.000 0.285 58 T C -2.779 171.953 174.700 0.054 0.000 1.009 58 T CA -1.114 61.066 62.100 0.133 0.000 0.989 58 T CB 2.159 71.112 68.868 0.143 0.000 1.004 58 T HN 0.308 nan 8.240 nan 0.000 0.455 59 P HA 0.424 nan 4.420 nan 0.000 0.284 59 P C -0.960 176.100 177.300 -0.399 0.000 1.253 59 P CA -0.569 62.422 63.100 -0.182 0.000 0.800 59 P CB 0.701 32.343 31.700 -0.096 0.000 0.961 60 V N 0.387 119.973 119.914 -0.547 0.000 2.919 60 V HA 0.715 4.838 4.120 0.004 0.000 0.316 60 V C -0.582 175.026 176.094 -0.809 0.000 1.077 60 V CA -0.779 61.205 62.300 -0.526 0.000 0.977 60 V CB 1.422 33.031 31.823 -0.357 0.000 1.039 60 V HN 0.330 nan 8.190 nan 0.000 0.441 61 F N -0.176 119.717 119.950 -0.095 0.000 2.662 61 F HA 0.860 5.390 4.527 0.004 0.000 0.312 61 F C 0.109 175.834 175.800 -0.125 0.000 1.113 61 F CA -0.672 57.250 58.000 -0.130 0.000 0.951 61 F CB 2.196 41.067 39.000 -0.215 0.000 1.344 61 F HN 0.807 nan 8.300 nan 0.000 0.462 62 A N 2.360 125.224 122.820 0.073 0.000 2.319 62 A HA 0.853 5.175 4.320 0.004 0.000 0.310 62 A C -0.817 176.865 177.584 0.164 0.000 1.152 62 A CA -0.563 51.508 52.037 0.057 0.000 0.783 62 A CB 0.549 19.471 19.000 -0.130 0.000 1.184 62 A HN 0.735 nan 8.150 nan 0.000 0.474 63 I N -0.344 120.359 120.570 0.222 0.000 3.023 63 I HA 0.733 4.906 4.170 0.004 0.000 0.312 63 I C -0.211 176.043 176.117 0.227 0.000 1.056 63 I CA -1.264 60.155 61.300 0.198 0.000 1.033 63 I CB 2.166 40.240 38.000 0.125 0.000 1.233 63 I HN 0.671 nan 8.210 nan 0.000 0.462 64 K N 2.070 122.490 120.400 0.032 0.000 2.110 64 K HA 0.528 4.851 4.320 0.004 0.000 0.263 64 K C -1.002 175.504 176.600 -0.156 0.000 0.975 64 K CA -0.850 55.323 56.287 -0.190 0.000 0.895 64 K CB 1.667 33.968 32.500 -0.332 0.000 1.060 64 K HN 0.560 nan 8.250 nan 0.000 0.448 65 K N 1.553 121.833 120.400 -0.200 0.000 2.090 65 K HA 0.197 4.520 4.320 0.004 0.000 0.249 65 K C -0.712 175.778 176.600 -0.184 0.000 0.995 65 K CA -0.949 55.224 56.287 -0.190 0.000 0.914 65 K CB 1.084 33.478 32.500 -0.177 0.000 1.057 65 K HN 0.358 nan 8.250 nan 0.000 0.462 66 K N 1.385 121.681 120.400 -0.173 0.000 2.227 66 K HA 0.019 4.341 4.320 0.004 0.000 0.280 66 K C -1.067 175.465 176.600 -0.114 0.000 1.041 66 K CA 0.157 56.377 56.287 -0.112 0.000 0.905 66 K CB 0.601 33.058 32.500 -0.071 0.000 1.068 66 K HN 0.579 nan 8.250 nan 0.000 0.470 67 D N 1.556 121.902 120.400 -0.090 0.000 2.735 67 D HA -0.209 4.434 4.640 0.004 0.000 0.235 67 D C -1.503 174.724 176.300 -0.122 0.000 1.175 67 D CA 1.339 55.286 54.000 -0.089 0.000 0.683 67 D CB -0.546 40.216 40.800 -0.063 0.000 1.008 67 D HN 0.360 nan 8.370 nan 0.000 0.416 68 S N -0.635 114.985 115.700 -0.135 0.000 2.556 68 S HA 0.597 5.069 4.470 0.004 0.000 0.271 68 S C 0.551 175.061 174.600 -0.150 0.000 1.135 68 S CA 0.046 58.162 58.200 -0.139 0.000 0.858 68 S CB 1.963 65.070 63.200 -0.155 0.000 1.114 68 S HN 0.080 nan 8.310 nan 0.000 0.468 69 T N 1.604 116.083 114.554 -0.126 0.000 3.051 69 T HA 0.294 4.647 4.350 0.004 0.000 0.255 69 T C 0.532 175.123 174.700 -0.180 0.000 1.085 69 T CA 0.823 62.846 62.100 -0.130 0.000 1.109 69 T CB -0.347 68.480 68.868 -0.069 0.000 0.921 69 T HN 0.540 nan 8.240 nan 0.000 0.488 70 K N 0.168 120.483 120.400 -0.141 0.000 2.098 70 K HA 0.346 4.668 4.320 0.004 0.000 0.244 70 K C -1.092 175.410 176.600 -0.163 0.000 1.014 70 K CA -0.706 55.527 56.287 -0.090 0.000 0.917 70 K CB 0.715 33.225 32.500 0.017 0.000 1.072 70 K HN 0.186 nan 8.250 nan 0.000 0.477 71 W N 1.077 122.357 121.300 -0.033 0.000 2.449 71 W HA 0.392 5.054 4.660 0.004 0.000 0.331 71 W C 0.445 176.945 176.519 -0.032 0.000 1.119 71 W CA -0.499 56.826 57.345 -0.033 0.000 1.240 71 W CB 0.763 30.208 29.460 -0.026 0.000 1.251 71 W HN 0.226 nan 8.180 nan 0.000 0.576 72 R N 2.423 123.063 120.500 0.232 0.000 2.604 72 R HA 0.345 4.688 4.340 0.004 0.000 0.287 72 R C -0.696 175.685 176.300 0.134 0.000 0.970 72 R CA -0.963 55.212 56.100 0.126 0.000 0.946 72 R CB 1.460 31.789 30.300 0.048 0.000 1.127 72 R HN 0.519 nan 8.270 nan 0.000 0.473 73 K N 3.918 124.375 120.400 0.095 0.000 2.234 73 K HA 0.221 4.543 4.320 0.004 0.000 0.277 73 K C -1.233 175.402 176.600 0.059 0.000 1.038 73 K CA -0.573 55.745 56.287 0.051 0.000 0.888 73 K CB 0.801 33.309 32.500 0.013 0.000 1.091 73 K HN 0.277 nan 8.250 nan 0.000 0.467 74 L N 5.650 126.911 121.223 0.064 0.000 2.305 74 L HA 0.372 4.714 4.340 0.004 0.000 0.284 74 L C -1.437 175.451 176.870 0.030 0.000 1.013 74 L CA -0.547 54.356 54.840 0.104 0.000 0.819 74 L CB 1.743 43.919 42.059 0.195 0.000 1.227 74 L HN 0.349 nan 8.230 nan 0.000 0.417 75 V N 4.059 123.910 119.914 -0.105 0.000 2.370 75 V HA 0.274 4.396 4.120 0.004 0.000 0.283 75 V C -0.292 175.612 176.094 -0.318 0.000 1.023 75 V CA -0.657 61.404 62.300 -0.399 0.000 0.857 75 V CB 1.339 32.642 31.823 -0.867 0.000 0.985 75 V HN 0.723 nan 8.190 nan 0.000 0.443 76 D N 4.070 124.398 120.400 -0.121 0.000 2.498 76 D HA 0.127 4.770 4.640 0.004 0.000 0.229 76 D C 0.530 176.824 176.300 -0.010 0.000 1.188 76 D CA -0.045 53.989 54.000 0.057 0.000 1.028 76 D CB -0.148 40.818 40.800 0.277 0.000 1.087 76 D HN 0.492 nan 8.370 nan 0.000 0.510 77 F N 1.723 121.761 119.950 0.147 0.000 2.725 77 F HA 0.135 4.664 4.527 0.005 0.000 0.303 77 F C 2.174 178.052 175.800 0.129 0.000 1.167 77 F CA -0.437 57.649 58.000 0.144 0.000 1.403 77 F CB 0.217 39.327 39.000 0.183 0.000 1.077 77 F HN 0.198 nan 8.300 nan 0.000 0.537 78 R N 0.387 121.027 120.500 0.234 0.000 2.094 78 R HA -0.246 4.097 4.340 0.004 0.000 0.239 78 R C 2.099 178.480 176.300 0.135 0.000 1.137 78 R CA 1.977 58.158 56.100 0.136 0.000 0.943 78 R CB -0.373 29.931 30.300 0.007 0.000 0.850 78 R HN 0.170 nan 8.270 nan 0.000 0.433 79 E N 0.844 121.125 120.200 0.135 0.000 2.077 79 E HA -0.176 4.176 4.350 0.004 0.000 0.193 79 E C 1.772 178.449 176.600 0.128 0.000 0.989 79 E CA 0.947 57.415 56.400 0.113 0.000 0.800 79 E CB -0.224 29.543 29.700 0.111 0.000 0.746 79 E HN 0.144 nan 8.360 nan 0.000 0.452 80 L N 0.886 122.225 121.223 0.193 0.000 1.994 80 L HA -0.152 4.191 4.340 0.004 0.000 0.208 80 L C 1.691 178.695 176.870 0.224 0.000 1.071 80 L CA 1.861 56.807 54.840 0.177 0.000 0.745 80 L CB -0.881 41.312 42.059 0.223 0.000 0.892 80 L HN 0.112 nan 8.230 nan 0.000 0.431 81 N N 0.044 118.908 118.700 0.274 0.000 2.132 81 N HA -0.209 4.534 4.740 0.004 0.000 0.191 81 N C 1.678 177.265 175.510 0.128 0.000 1.015 81 N CA 1.301 54.482 53.050 0.219 0.000 0.864 81 N CB -0.291 38.295 38.487 0.165 0.000 1.006 81 N HN 0.340 nan 8.380 nan 0.000 0.430 82 K N 0.864 121.324 120.400 0.100 0.000 2.211 82 K HA 0.013 4.335 4.320 0.004 0.000 0.203 82 K C 1.604 178.231 176.600 0.046 0.000 1.050 82 K CA 0.674 56.996 56.287 0.058 0.000 0.945 82 K CB -0.007 32.521 32.500 0.045 0.000 0.732 82 K HN 0.367 nan 8.250 nan 0.000 0.451 83 R N 0.147 120.682 120.500 0.058 0.000 2.334 83 R HA 0.108 4.450 4.340 0.004 0.000 0.216 83 R C 0.223 176.554 176.300 0.051 0.000 0.905 83 R CA 0.058 56.171 56.100 0.022 0.000 1.064 83 R CB 0.282 30.562 30.300 -0.032 0.000 1.046 83 R HN -0.087 nan 8.270 nan 0.000 0.508 84 T N 2.793 117.425 114.554 0.131 0.000 2.856 84 T HA 0.057 4.409 4.350 0.004 0.000 0.292 84 T C 0.051 174.747 174.700 -0.006 0.000 0.980 84 T CA -0.457 61.755 62.100 0.186 0.000 1.091 84 T CB 1.263 70.387 68.868 0.426 0.000 0.936 84 T HN 0.245 nan 8.240 nan 0.000 0.503 85 Q N 2.345 122.053 119.800 -0.154 0.000 2.369 85 Q HA 0.060 4.402 4.340 0.004 0.000 0.295 85 Q C -0.910 174.727 176.000 -0.606 0.000 1.075 85 Q CA -0.046 55.519 55.803 -0.398 0.000 0.941 85 Q CB -0.005 28.405 28.738 -0.547 0.000 1.260 85 Q HN 0.499 nan 8.270 nan 0.000 0.417 86 D N 1.383 121.382 120.400 -0.668 0.000 2.341 86 D HA 0.232 4.875 4.640 0.004 0.000 0.245 86 D C -1.123 174.437 176.300 -1.234 0.000 1.106 86 D CA 0.015 53.527 54.000 -0.815 0.000 0.905 86 D CB 0.419 40.628 40.800 -0.986 0.000 1.202 86 D HN 0.350 nan 8.370 nan 0.000 0.426 87 F N 1.749 121.170 119.950 -0.882 0.000 2.388 87 F HA 0.430 4.959 4.527 0.004 0.000 0.358 87 F C -0.137 175.328 175.800 -0.558 0.000 1.122 87 F CA -0.648 56.968 58.000 -0.640 0.000 1.056 87 F CB 0.695 39.469 39.000 -0.377 0.000 1.155 87 F HN 0.190 nan 8.300 nan 0.000 0.461 95 P HA -0.063 nan 4.420 nan 0.000 0.272 95 P C -0.628 176.831 177.300 0.265 0.000 1.194 95 P CA 0.602 63.838 63.100 0.226 0.000 0.777 95 P CB 0.092 31.888 31.700 0.160 0.000 0.814 96 H N 2.628 121.774 119.070 0.128 0.000 2.819 96 H HA 0.189 4.747 4.556 0.004 0.000 0.303 96 H C -1.753 173.532 175.328 -0.071 0.000 1.058 96 H CA -1.606 54.432 56.048 -0.016 0.000 1.471 96 H CB -0.162 29.540 29.762 -0.099 0.000 1.480 96 H HN 0.199 nan 8.280 nan 0.000 0.517 97 P HA 0.136 nan 4.420 nan 0.000 0.279 97 P C -0.185 176.757 177.300 -0.597 0.000 1.318 97 P CA -0.334 62.496 63.100 -0.450 0.000 0.819 97 P CB 1.089 32.618 31.700 -0.286 0.000 0.927 98 A N 3.391 126.012 122.820 -0.332 0.000 2.239 98 A HA 0.129 4.452 4.320 0.004 0.000 0.209 98 A C 1.977 179.437 177.584 -0.206 0.000 1.171 98 A CA 1.127 53.019 52.037 -0.241 0.000 0.768 98 A CB -0.748 18.190 19.000 -0.104 0.000 0.790 98 A HN 0.581 nan 8.150 nan 0.000 0.478 99 G N -0.660 108.017 108.800 -0.205 0.000 2.539 99 G HA2 0.070 4.033 3.960 0.004 0.000 0.215 99 G HA3 0.070 4.033 3.960 0.004 0.000 0.215 99 G C 1.299 176.095 174.900 -0.173 0.000 1.141 99 G CA 0.685 45.694 45.100 -0.152 0.000 0.806 99 G HN 0.415 nan 8.290 nan 0.000 0.533 100 L N 1.833 122.922 121.223 -0.224 0.000 2.043 100 L HA -0.103 4.239 4.340 0.004 0.000 0.212 100 L C 2.868 179.601 176.870 -0.228 0.000 1.075 100 L CA 2.387 57.105 54.840 -0.203 0.000 0.752 100 L CB -0.274 41.631 42.059 -0.257 0.000 0.891 100 L HN 0.355 nan 8.230 nan 0.000 0.432 101 K N -0.886 119.354 120.400 -0.266 0.000 2.442 101 K HA -0.161 4.161 4.320 0.004 0.000 0.198 101 K C 1.556 177.971 176.600 -0.308 0.000 1.042 101 K CA 1.276 57.374 56.287 -0.316 0.000 0.958 101 K CB -0.244 32.082 32.500 -0.291 0.000 0.766 101 K HN 0.417 nan 8.250 nan 0.000 0.474 102 K N 0.801 121.066 120.400 -0.226 0.000 2.334 102 K HA 0.085 4.408 4.320 0.004 0.000 0.195 102 K C 0.275 176.771 176.600 -0.174 0.000 1.045 102 K CA -0.133 56.044 56.287 -0.184 0.000 1.004 102 K CB 0.222 32.644 32.500 -0.130 0.000 0.837 102 K HN -0.085 nan 8.250 nan 0.000 0.510 103 K N 1.951 122.249 120.400 -0.170 0.000 2.455 103 K HA -0.069 4.253 4.320 0.004 0.000 0.269 103 K C 0.907 177.409 176.600 -0.164 0.000 0.972 103 K CA 0.654 56.860 56.287 -0.135 0.000 0.938 103 K CB 0.425 32.861 32.500 -0.106 0.000 0.931 103 K HN -0.046 nan 8.250 nan 0.000 0.507 104 K N 0.017 120.346 120.400 -0.119 0.000 2.044 104 K HA 0.070 4.393 4.320 0.004 0.000 0.204 104 K C -0.058 176.486 176.600 -0.094 0.000 1.045 104 K CA 0.864 57.095 56.287 -0.093 0.000 0.951 104 K CB 0.248 32.715 32.500 -0.055 0.000 0.738 104 K HN 0.340 nan 8.250 nan 0.000 0.443 105 S N 0.721 116.308 115.700 -0.188 0.000 2.502 105 S HA 0.410 4.882 4.470 0.004 0.000 0.304 105 S C -0.976 173.444 174.600 -0.299 0.000 1.097 105 S CA -0.825 57.151 58.200 -0.374 0.000 1.045 105 S CB 2.394 65.194 63.200 -0.667 0.000 1.019 105 S HN -0.114 nan 8.310 nan 0.000 0.481 106 V N 3.135 122.934 119.914 -0.193 0.000 2.443 106 V HA 0.491 4.614 4.120 0.004 0.000 0.293 106 V C 0.002 176.167 176.094 0.118 0.000 1.021 106 V CA -0.521 61.801 62.300 0.037 0.000 0.848 106 V CB 1.794 33.666 31.823 0.081 0.000 0.998 106 V HN 0.853 nan 8.190 nan 0.000 0.424 107 T N 4.142 118.824 114.554 0.213 0.000 2.895 107 T HA 0.636 4.989 4.350 0.004 0.000 0.283 107 T C -0.384 174.362 174.700 0.077 0.000 1.014 107 T CA -0.351 61.834 62.100 0.141 0.000 1.037 107 T CB 1.827 70.734 68.868 0.065 0.000 1.006 107 T HN 0.365 nan 8.240 nan 0.000 0.468 108 V N 4.213 124.163 119.914 0.059 0.000 2.409 108 V HA 0.488 4.611 4.120 0.004 0.000 0.291 108 V C -0.694 175.372 176.094 -0.047 0.000 1.020 108 V CA -0.814 61.438 62.300 -0.080 0.000 0.848 108 V CB 1.236 33.022 31.823 -0.062 0.000 0.990 108 V HN 0.586 nan 8.190 nan 0.000 0.430 109 L N 3.367 124.532 121.223 -0.096 0.000 2.334 109 L HA 0.586 4.929 4.340 0.004 0.000 0.272 109 L C -0.107 176.696 176.870 -0.113 0.000 1.020 109 L CA -0.195 54.617 54.840 -0.047 0.000 0.812 109 L CB 1.498 43.537 42.059 -0.033 0.000 1.264 109 L HN 0.578 nan 8.230 nan 0.000 0.439 110 D N 0.339 120.663 120.400 -0.126 0.000 2.443 110 D HA 0.299 4.942 4.640 0.004 0.000 0.221 110 D C 0.316 176.510 176.300 -0.177 0.000 1.097 110 D CA -0.220 53.686 54.000 -0.156 0.000 0.865 110 D CB 1.061 41.748 40.800 -0.187 0.000 1.034 110 D HN 0.266 nan 8.370 nan 0.000 0.511 111 V N 2.004 121.801 119.914 -0.196 0.000 3.249 111 V HA 0.423 4.546 4.120 0.004 0.000 0.338 111 V C 1.700 177.519 176.094 -0.460 0.000 1.363 111 V CA 0.313 62.441 62.300 -0.286 0.000 1.205 111 V CB 0.325 31.989 31.823 -0.266 0.000 1.164 111 V HN 0.428 nan 8.190 nan 0.000 0.458 112 G N 0.700 109.289 108.800 -0.351 0.000 2.422 112 G HA2 -0.204 3.759 3.960 0.004 0.000 0.218 112 G HA3 -0.204 3.759 3.960 0.004 0.000 0.218 112 G C 1.038 175.594 174.900 -0.573 0.000 1.146 112 G CA 1.069 45.952 45.100 -0.361 0.000 0.769 112 G HN 0.523 nan 8.290 nan 0.000 0.547 113 D N 0.898 120.974 120.400 -0.540 0.000 2.309 113 D HA 0.007 4.649 4.640 0.004 0.000 0.212 113 D C 2.654 178.693 176.300 -0.436 0.000 0.968 113 D CA 0.856 54.510 54.000 -0.577 0.000 0.882 113 D CB -0.206 40.394 40.800 -0.334 0.000 0.918 113 D HN 0.332 nan 8.370 nan 0.000 0.503 114 A N 0.261 122.757 122.820 -0.541 0.000 1.933 114 A HA -0.222 4.100 4.320 0.004 0.000 0.218 114 A C 1.758 179.077 177.584 -0.442 0.000 1.175 114 A CA 1.003 52.723 52.037 -0.527 0.000 0.628 114 A CB -0.903 17.565 19.000 -0.886 0.000 0.814 114 A HN 0.200 nan 8.150 nan 0.000 0.444 115 Y N -1.013 119.057 120.300 -0.383 0.000 2.256 115 Y HA -0.154 4.398 4.550 0.004 0.000 0.288 115 Y C 1.707 177.776 175.900 0.281 0.000 1.155 115 Y CA 0.538 58.569 58.100 -0.115 0.000 1.203 115 Y CB -0.831 37.594 38.460 -0.058 0.000 0.980 115 Y HN 0.341 nan 8.280 nan 0.000 0.530 116 F N -0.182 119.855 119.950 0.147 0.000 2.773 116 F HA -0.025 4.504 4.527 0.004 0.000 0.299 116 F C 1.788 177.666 175.800 0.130 0.000 1.204 116 F CA 0.472 58.560 58.000 0.146 0.000 1.454 116 F CB -1.340 37.730 39.000 0.116 0.000 1.117 116 F HN 0.078 nan 8.300 nan 0.000 0.590 117 S N -2.090 113.806 115.700 0.327 0.000 2.650 117 S HA 0.351 4.824 4.470 0.004 0.000 0.240 117 S C -0.050 174.700 174.600 0.250 0.000 1.007 117 S CA -0.254 58.094 58.200 0.246 0.000 0.984 117 S CB -0.172 63.159 63.200 0.218 0.000 0.910 117 S HN -0.132 nan 8.310 nan 0.000 0.509 118 V N 4.401 124.489 119.914 0.289 0.000 2.443 118 V HA 0.506 4.629 4.120 0.004 0.000 0.293 118 V C -2.424 173.798 176.094 0.214 0.000 1.021 118 V CA -2.131 60.327 62.300 0.263 0.000 0.848 118 V CB 1.781 33.816 31.823 0.353 0.000 0.998 118 V HN 0.220 nan 8.190 nan 0.000 0.424 119 P HA 0.164 nan 4.420 nan 0.000 0.269 119 P C -0.854 176.531 177.300 0.142 0.000 1.215 119 P CA -0.267 62.913 63.100 0.133 0.000 0.780 119 P CB 1.662 33.423 31.700 0.102 0.000 0.898 120 L N 2.126 123.428 121.223 0.131 0.000 2.317 120 L HA 0.381 4.723 4.340 0.004 0.000 0.281 120 L C -0.036 176.905 176.870 0.118 0.000 1.024 120 L CA -0.635 54.287 54.840 0.136 0.000 0.810 120 L CB 0.784 42.916 42.059 0.123 0.000 1.240 120 L HN 0.257 nan 8.230 nan 0.000 0.427 121 D N 2.946 123.423 120.400 0.128 0.000 2.661 121 D HA -0.157 4.485 4.640 0.004 0.000 0.244 121 D C 1.184 177.553 176.300 0.115 0.000 1.196 121 D CA 0.717 54.788 54.000 0.118 0.000 0.881 121 D CB 0.770 41.646 40.800 0.126 0.000 1.141 121 D HN 0.735 nan 8.370 nan 0.000 0.530 122 E N 3.395 123.640 120.200 0.075 0.000 2.164 122 E HA -0.310 4.043 4.350 0.004 0.000 0.206 122 E C 1.020 177.634 176.600 0.023 0.000 1.032 122 E CA 2.362 58.788 56.400 0.043 0.000 0.832 122 E CB -0.302 29.416 29.700 0.030 0.000 0.742 122 E HN 0.683 nan 8.360 nan 0.000 0.460 123 D N -1.963 118.466 120.400 0.049 0.000 2.312 123 D HA -0.056 4.586 4.640 0.004 0.000 0.211 123 D C 1.091 177.383 176.300 -0.014 0.000 0.964 123 D CA 0.723 54.734 54.000 0.018 0.000 0.877 123 D CB -0.138 40.698 40.800 0.060 0.000 0.924 123 D HN 0.279 nan 8.370 nan 0.000 0.515 124 F N 0.739 120.635 119.950 -0.089 0.000 2.473 124 F HA 0.196 4.725 4.527 0.004 0.000 0.294 124 F C 1.904 177.575 175.800 -0.216 0.000 1.103 124 F CA 0.401 58.345 58.000 -0.093 0.000 1.442 124 F CB 0.119 39.113 39.000 -0.010 0.000 1.097 124 F HN -0.234 nan 8.300 nan 0.000 0.547 125 R N 1.066 121.498 120.500 -0.113 0.000 2.134 125 R HA -0.275 4.068 4.340 0.004 0.000 0.248 125 R C 2.210 178.368 176.300 -0.237 0.000 1.143 125 R CA 2.379 58.401 56.100 -0.129 0.000 0.957 125 R CB -0.757 29.518 30.300 -0.042 0.000 0.867 125 R HN 0.383 nan 8.270 nan 0.000 0.441 126 K N -0.296 119.892 120.400 -0.353 0.000 2.286 126 K HA -0.197 4.125 4.320 0.004 0.000 0.203 126 K C 1.321 177.737 176.600 -0.307 0.000 1.045 126 K CA 1.739 57.846 56.287 -0.301 0.000 0.935 126 K CB -0.342 31.970 32.500 -0.312 0.000 0.737 126 K HN 0.246 nan 8.250 nan 0.000 0.460 127 Y N 2.384 122.417 120.300 -0.446 0.000 2.516 127 Y HA -0.043 4.510 4.550 0.004 0.000 0.291 127 Y C 2.356 178.078 175.900 -0.296 0.000 1.131 127 Y CA 1.053 58.788 58.100 -0.609 0.000 1.281 127 Y CB -0.609 37.203 38.460 -1.081 0.000 1.013 127 Y HN 0.310 nan 8.280 nan 0.000 0.554 128 T N -1.857 112.663 114.554 -0.056 0.000 3.252 128 T HA 0.395 4.748 4.350 0.004 0.000 0.250 128 T C 0.852 175.810 174.700 0.430 0.000 1.123 128 T CA 0.065 62.310 62.100 0.242 0.000 1.006 128 T CB -0.812 68.234 68.868 0.297 0.000 0.992 128 T HN 0.207 nan 8.240 nan 0.000 0.547 129 A N 1.699 124.668 122.820 0.248 0.000 2.498 129 A HA 0.541 4.863 4.320 0.004 0.000 0.239 129 A C -0.044 177.708 177.584 0.281 0.000 1.068 129 A CA -0.451 51.691 52.037 0.174 0.000 0.766 129 A CB -0.469 18.596 19.000 0.108 0.000 1.003 129 A HN 0.834 nan 8.150 nan 0.000 0.497 130 F N -0.805 119.201 119.950 0.092 0.000 2.662 130 F HA 0.801 5.331 4.527 0.004 0.000 0.312 130 F C -0.426 175.389 175.800 0.025 0.000 1.113 130 F CA -0.782 57.245 58.000 0.045 0.000 0.951 130 F CB 1.278 40.294 39.000 0.026 0.000 1.344 130 F HN 0.388 nan 8.300 nan 0.000 0.462 131 T N 2.340 116.985 114.554 0.152 0.000 2.893 131 T HA 0.591 4.944 4.350 0.004 0.000 0.291 131 T C -0.652 174.108 174.700 0.100 0.000 1.028 131 T CA -0.491 61.620 62.100 0.018 0.000 0.995 131 T CB 1.840 70.691 68.868 -0.028 0.000 1.051 131 T HN 0.616 nan 8.240 nan 0.000 0.470 132 I N 4.855 125.455 120.570 0.050 0.000 2.347 132 I HA 0.255 4.427 4.170 0.004 0.000 0.283 132 I C -1.839 174.266 176.117 -0.020 0.000 1.058 132 I CA -2.333 58.999 61.300 0.054 0.000 1.202 132 I CB 1.267 39.328 38.000 0.102 0.000 1.386 132 I HN 0.342 nan 8.210 nan 0.000 0.475 133 P HA 0.012 nan 4.420 nan 0.000 0.271 133 P C -0.493 176.772 177.300 -0.058 0.000 1.238 133 P CA -0.057 63.010 63.100 -0.056 0.000 0.794 133 P CB 0.763 32.425 31.700 -0.063 0.000 0.959 134 S N -0.613 115.049 115.700 -0.063 0.000 2.536 134 S HA 0.477 4.950 4.470 0.004 0.000 0.287 134 S C 0.032 174.595 174.600 -0.062 0.000 1.101 134 S CA -1.028 57.136 58.200 -0.061 0.000 0.950 134 S CB 0.595 63.760 63.200 -0.060 0.000 1.056 134 S HN 0.286 nan 8.310 nan 0.000 0.481 135 I N 3.268 123.803 120.570 -0.058 0.000 2.845 135 I HA 0.009 4.181 4.170 0.004 0.000 0.290 135 I C 1.117 177.202 176.117 -0.054 0.000 1.202 135 I CA 0.580 61.846 61.300 -0.056 0.000 1.406 135 I CB -0.553 37.416 38.000 -0.050 0.000 1.383 135 I HN 0.998 nan 8.210 nan 0.000 0.549 136 N N 5.323 123.988 118.700 -0.058 0.000 2.782 136 N HA -0.291 4.451 4.740 0.004 0.000 0.251 136 N C 0.244 175.721 175.510 -0.055 0.000 1.101 136 N CA 1.326 54.343 53.050 -0.055 0.000 0.764 136 N CB -1.492 36.968 38.487 -0.045 0.000 1.122 136 N HN 0.904 nan 8.380 nan 0.000 0.561 137 N N -1.301 117.362 118.700 -0.060 0.000 2.708 137 N HA -0.260 4.482 4.740 0.004 0.000 0.251 137 N C 0.223 175.701 175.510 -0.053 0.000 1.123 137 N CA 0.929 53.943 53.050 -0.059 0.000 0.739 137 N CB -0.691 37.760 38.487 -0.060 0.000 1.113 137 N HN 0.633 nan 8.380 nan 0.000 0.561 138 E N -0.202 119.968 120.200 -0.050 0.000 2.150 138 E HA -0.091 4.261 4.350 0.004 0.000 0.193 138 E C 1.165 177.736 176.600 -0.047 0.000 0.985 138 E CA 1.509 57.883 56.400 -0.045 0.000 0.814 138 E CB 0.180 29.855 29.700 -0.041 0.000 0.752 138 E HN 0.580 nan 8.360 nan 0.000 0.466 139 T N -3.077 111.445 114.554 -0.053 0.000 2.910 139 T HA 0.299 4.652 4.350 0.004 0.000 0.287 139 T C -2.178 172.483 174.700 -0.065 0.000 1.050 139 T CA -1.740 60.325 62.100 -0.057 0.000 1.011 139 T CB 1.441 70.274 68.868 -0.058 0.000 1.195 139 T HN -0.336 nan 8.240 nan 0.000 0.540 140 P HA 0.222 nan 4.420 nan 0.000 0.211 140 P C 0.566 177.813 177.300 -0.088 0.000 1.179 140 P CA 1.715 64.767 63.100 -0.081 0.000 0.910 140 P CB -0.494 31.152 31.700 -0.090 0.000 0.785 141 G N -1.107 107.633 108.800 -0.100 0.000 3.162 141 G HA2 0.029 3.992 3.960 0.004 0.000 0.599 141 G HA3 0.029 3.992 3.960 0.004 0.000 0.599 141 G C -0.886 173.925 174.900 -0.149 0.000 1.335 141 G CA -1.017 44.020 45.100 -0.104 0.000 1.091 141 G HN 0.055 nan 8.290 nan 0.000 0.570 142 I N 3.089 123.563 120.570 -0.161 0.000 2.598 142 I HA 0.272 4.445 4.170 0.004 0.000 0.284 142 I C 1.030 176.911 176.117 -0.393 0.000 1.140 142 I CA 0.220 61.347 61.300 -0.289 0.000 1.420 142 I CB 0.394 38.248 38.000 -0.244 0.000 1.387 142 I HN 0.312 nan 8.210 nan 0.000 0.553 143 R N 6.319 126.482 120.500 -0.562 0.000 2.514 143 R HA 0.624 4.967 4.340 0.004 0.000 0.301 143 R C -1.302 174.503 176.300 -0.824 0.000 0.962 143 R CA -0.894 54.869 56.100 -0.561 0.000 0.882 143 R CB 1.773 31.862 30.300 -0.352 0.000 1.143 143 R HN 0.463 nan 8.270 nan 0.000 0.452 144 Y N -0.053 119.832 120.300 -0.692 0.000 2.644 144 Y HA 0.299 4.852 4.550 0.004 0.000 0.338 144 Y C -0.058 175.464 175.900 -0.630 0.000 1.119 144 Y CA -0.972 56.715 58.100 -0.688 0.000 1.060 144 Y CB 2.066 39.990 38.460 -0.894 0.000 1.294 144 Y HN 0.439 nan 8.280 nan 0.000 0.472 145 Q N -0.266 119.450 119.800 -0.140 0.000 2.416 145 Q HA 0.537 4.879 4.340 0.004 0.000 0.281 145 Q C -2.094 173.912 176.000 0.010 0.000 1.067 145 Q CA -1.121 54.675 55.803 -0.011 0.000 0.809 145 Q CB 2.284 31.014 28.738 -0.013 0.000 1.418 145 Q HN 0.648 nan 8.270 nan 0.000 0.411 146 Y N 1.177 121.547 120.300 0.117 0.000 2.336 146 Y HA 0.170 4.722 4.550 0.004 0.000 0.331 146 Y C 0.676 176.582 175.900 0.010 0.000 1.211 146 Y CA 0.526 58.667 58.100 0.068 0.000 1.346 146 Y CB 1.182 39.691 38.460 0.081 0.000 1.271 146 Y HN 0.797 nan 8.280 nan 0.000 0.538 147 N N -0.011 118.770 118.700 0.135 0.000 2.332 147 N HA 0.095 4.838 4.740 0.004 0.000 0.190 147 N C -0.383 175.194 175.510 0.113 0.000 1.117 147 N CA 0.055 53.157 53.050 0.086 0.000 0.883 147 N CB 0.767 39.277 38.487 0.037 0.000 1.089 147 N HN 0.372 nan 8.380 nan 0.000 0.480 148 V N -1.272 118.729 119.914 0.145 0.000 3.369 148 V HA 0.485 4.607 4.120 0.004 0.000 0.301 148 V C -0.008 176.197 176.094 0.184 0.000 1.184 148 V CA -1.129 61.267 62.300 0.161 0.000 1.013 148 V CB 0.771 32.678 31.823 0.141 0.000 1.230 148 V HN -0.088 nan 8.190 nan 0.000 0.464 149 L N 3.086 124.445 121.223 0.226 0.000 2.360 149 L HA 0.419 4.762 4.340 0.004 0.000 0.276 149 L C -2.170 174.784 176.870 0.140 0.000 1.121 149 L CA -1.361 53.591 54.840 0.186 0.000 0.845 149 L CB 1.178 43.353 42.059 0.194 0.000 1.143 149 L HN 0.582 nan 8.230 nan 0.000 0.452 150 P HA 0.164 nan 4.420 nan 0.000 0.288 150 P C -1.396 175.914 177.300 0.016 0.000 1.267 150 P CA -0.798 62.095 63.100 -0.346 0.000 0.815 150 P CB 1.046 32.002 31.700 -1.240 0.000 0.989 151 Q N 1.009 120.980 119.800 0.284 0.000 2.300 151 Q HA 0.371 4.714 4.340 0.004 0.000 0.280 151 Q C 1.222 177.393 176.000 0.284 0.000 1.033 151 Q CA 0.989 56.930 55.803 0.230 0.000 0.903 151 Q CB -0.089 28.783 28.738 0.223 0.000 1.195 151 Q HN 0.888 nan 8.270 nan 0.000 0.386 152 G N 1.896 110.828 108.800 0.220 0.000 2.284 152 G HA2 -0.242 3.721 3.960 0.004 0.000 0.216 152 G HA3 -0.242 3.721 3.960 0.004 0.000 0.216 152 G C -0.693 174.417 174.900 0.349 0.000 1.009 152 G CA -0.367 44.955 45.100 0.370 0.000 0.625 152 G HN 0.653 nan 8.290 nan 0.000 0.501 153 W N 3.926 125.143 121.300 -0.139 0.000 2.287 153 W HA 0.580 5.242 4.660 0.004 0.000 0.313 153 W C 1.601 177.929 176.519 -0.319 0.000 1.267 153 W CA -0.427 56.677 57.345 -0.402 0.000 1.201 153 W CB 0.970 29.950 29.460 -0.801 0.000 1.196 153 W HN 0.313 nan 8.180 nan 0.000 0.536 154 K N 3.522 123.553 120.400 -0.616 0.000 2.211 154 K HA -0.119 4.204 4.320 0.004 0.000 0.204 154 K C 1.681 177.539 176.600 -1.237 0.000 1.047 154 K CA 1.835 57.686 56.287 -0.727 0.000 0.935 154 K CB -0.571 31.665 32.500 -0.439 0.000 0.728 154 K HN 0.651 nan 8.250 nan 0.000 0.452 155 G N 0.716 108.131 108.800 -2.308 0.000 2.422 155 G HA2 -0.214 3.748 3.960 0.004 0.000 0.218 155 G HA3 -0.214 3.748 3.960 0.004 0.000 0.218 155 G C 1.368 175.280 174.900 -1.646 0.000 1.140 155 G CA 0.740 44.298 45.100 -2.569 0.000 0.775 155 G HN 0.380 nan 8.290 nan 0.000 0.545 156 S N 1.802 116.762 115.700 -1.233 0.000 2.359 156 S HA -0.096 4.377 4.470 0.004 0.000 0.224 156 S C 0.092 174.351 174.600 -0.569 0.000 1.035 156 S CA 1.682 59.414 58.200 -0.780 0.000 1.018 156 S CB -0.906 61.647 63.200 -1.079 0.000 0.876 156 S HN 0.351 nan 8.310 nan 0.000 0.448 157 P HA 0.042 nan 4.420 nan 0.000 0.215 157 P C 1.589 178.803 177.300 -0.143 0.000 1.157 157 P CA 1.373 64.409 63.100 -0.107 0.000 0.859 157 P CB -0.166 31.428 31.700 -0.175 0.000 0.786 158 A N 0.061 122.627 122.820 -0.423 0.000 1.859 158 A HA -0.215 4.108 4.320 0.004 0.000 0.217 158 A C 2.183 179.588 177.584 -0.298 0.000 1.198 158 A CA 1.862 53.628 52.037 -0.452 0.000 0.629 158 A CB -1.849 16.568 19.000 -0.972 0.000 0.830 158 A HN 0.118 nan 8.150 nan 0.000 0.446 159 I N -2.285 118.061 120.570 -0.374 0.000 2.916 159 I HA -0.153 4.019 4.170 0.004 0.000 0.267 159 I C 1.888 178.046 176.117 0.069 0.000 1.263 159 I CA 1.103 62.321 61.300 -0.137 0.000 1.471 159 I CB -0.141 37.776 38.000 -0.138 0.000 1.089 159 I HN 0.445 nan 8.210 nan 0.000 0.468 160 F N 0.611 120.534 119.950 -0.045 0.000 2.706 160 F HA 0.078 4.608 4.527 0.004 0.000 0.308 160 F C 2.121 177.935 175.800 0.023 0.000 1.095 160 F CA -0.045 57.987 58.000 0.053 0.000 1.244 160 F CB 0.111 39.231 39.000 0.199 0.000 1.063 160 F HN -0.122 nan 8.300 nan 0.000 0.582 161 Q N 0.847 120.722 119.800 0.125 0.000 1.991 161 Q HA -0.250 4.093 4.340 0.004 0.000 0.213 161 Q C 2.216 178.206 176.000 -0.017 0.000 1.022 161 Q CA 2.996 58.835 55.803 0.060 0.000 0.877 161 Q CB -0.849 27.897 28.738 0.013 0.000 0.970 161 Q HN 0.382 nan 8.270 nan 0.000 0.414 162 S N -0.366 115.300 115.700 -0.057 0.000 2.389 162 S HA -0.267 4.206 4.470 0.004 0.000 0.229 162 S C 2.030 176.536 174.600 -0.156 0.000 1.048 162 S CA 1.592 59.745 58.200 -0.078 0.000 1.117 162 S CB -1.115 62.043 63.200 -0.070 0.000 1.020 162 S HN 0.529 nan 8.310 nan 0.000 0.430 163 S N 0.366 115.861 115.700 -0.343 0.000 2.420 163 S HA -0.153 4.319 4.470 0.004 0.000 0.237 163 S C 1.773 176.141 174.600 -0.387 0.000 1.023 163 S CA 1.522 59.423 58.200 -0.498 0.000 0.991 163 S CB -0.345 62.258 63.200 -0.994 0.000 0.792 163 S HN 0.386 nan 8.310 nan 0.000 0.488 164 M N 1.745 121.183 119.600 -0.269 0.000 2.081 164 M HA -0.042 4.441 4.480 0.004 0.000 0.261 164 M C 2.307 178.640 176.300 0.054 0.000 1.075 164 M CA 2.578 57.916 55.300 0.064 0.000 1.133 164 M CB -1.456 31.293 32.600 0.248 0.000 1.330 164 M HN 0.418 nan 8.290 nan 0.000 0.414 165 T N -1.517 113.058 114.554 0.034 0.000 2.721 165 T HA -0.231 4.122 4.350 0.004 0.000 0.268 165 T C 1.931 176.668 174.700 0.061 0.000 1.038 165 T CA 1.866 63.994 62.100 0.047 0.000 1.145 165 T CB -0.494 68.397 68.868 0.037 0.000 0.858 165 T HN 0.226 nan 8.240 nan 0.000 0.459 166 K N 1.323 121.751 120.400 0.047 0.000 1.978 166 K HA 0.172 4.494 4.320 0.004 0.000 0.214 166 K C 2.167 178.865 176.600 0.164 0.000 1.049 166 K CA 1.431 57.769 56.287 0.085 0.000 0.939 166 K CB -1.104 31.424 32.500 0.047 0.000 0.721 166 K HN 0.572 nan 8.250 nan 0.000 0.441 167 I N 0.180 120.855 120.570 0.175 0.000 2.953 167 I HA -0.158 4.015 4.170 0.004 0.000 0.271 167 I C 0.705 176.938 176.117 0.194 0.000 1.286 167 I CA 1.113 62.579 61.300 0.277 0.000 1.449 167 I CB 0.189 38.341 38.000 0.254 0.000 1.086 167 I HN 0.102 nan 8.210 nan 0.000 0.483 168 L N 0.528 121.827 121.223 0.127 0.000 2.766 168 L HA 0.115 4.457 4.340 0.004 0.000 0.242 168 L C 2.124 179.037 176.870 0.071 0.000 1.136 168 L CA 0.174 55.055 54.840 0.068 0.000 0.933 168 L CB -0.098 41.984 42.059 0.039 0.000 1.241 168 L HN 0.358 nan 8.230 nan 0.000 0.522 169 E N 1.168 121.427 120.200 0.098 0.000 2.152 169 E HA -0.101 4.252 4.350 0.004 0.000 0.192 169 E C -0.917 175.730 176.600 0.078 0.000 0.983 169 E CA 0.352 56.804 56.400 0.087 0.000 0.818 169 E CB -0.847 28.911 29.700 0.097 0.000 0.758 169 E HN 0.333 nan 8.360 nan 0.000 0.467 170 P HA -0.132 nan 4.420 nan 0.000 0.215 170 P C 1.397 178.671 177.300 -0.045 0.000 1.157 170 P CA 0.926 64.063 63.100 0.061 0.000 0.856 170 P CB -0.220 31.554 31.700 0.123 0.000 0.786 171 F N 1.126 120.878 119.950 -0.330 0.000 2.186 171 F HA -0.048 4.481 4.527 0.004 0.000 0.299 171 F C 2.612 178.295 175.800 -0.196 0.000 1.090 171 F CA 1.302 59.067 58.000 -0.392 0.000 1.307 171 F CB -0.297 38.356 39.000 -0.577 0.000 1.019 171 F HN -0.281 nan 8.300 nan 0.000 0.489 172 R N -0.200 120.352 120.500 0.086 0.000 2.241 172 R HA -0.111 4.231 4.340 0.004 0.000 0.224 172 R C 1.740 178.046 176.300 0.010 0.000 1.101 172 R CA 1.069 57.203 56.100 0.057 0.000 0.995 172 R CB -0.089 30.245 30.300 0.058 0.000 0.870 172 R HN 0.304 nan 8.270 nan 0.000 0.463 173 K N -0.999 119.392 120.400 -0.015 0.000 2.399 173 K HA -0.002 4.321 4.320 0.004 0.000 0.196 173 K C 1.543 178.104 176.600 -0.065 0.000 1.117 173 K CA 0.094 56.367 56.287 -0.024 0.000 0.965 173 K CB 0.537 33.037 32.500 0.001 0.000 0.983 173 K HN -0.124 nan 8.250 nan 0.000 0.531 174 Q N 1.167 120.895 119.800 -0.120 0.000 2.444 174 Q HA 0.064 4.407 4.340 0.004 0.000 0.206 174 Q C -0.487 175.360 176.000 -0.256 0.000 0.948 174 Q CA 0.936 56.632 55.803 -0.178 0.000 0.946 174 Q CB 0.247 28.850 28.738 -0.224 0.000 1.027 174 Q HN 0.116 nan 8.270 nan 0.000 0.513 175 N N -1.065 117.494 118.700 -0.235 0.000 2.581 175 N HA 0.177 4.920 4.740 0.004 0.000 0.274 175 N C -2.618 172.841 175.510 -0.084 0.000 1.629 175 N CA -0.546 52.372 53.050 -0.219 0.000 0.884 175 N CB 1.332 39.564 38.487 -0.425 0.000 1.423 175 N HN -0.001 nan 8.380 nan 0.000 0.507 176 P HA -0.028 nan 4.420 nan 0.000 0.259 176 P C -0.014 177.281 177.300 -0.009 0.000 1.307 176 P CA 0.772 63.862 63.100 -0.016 0.000 0.768 176 P CB -0.031 31.660 31.700 -0.015 0.000 1.199 177 D N -1.775 118.617 120.400 -0.014 0.000 2.354 177 D HA 0.025 4.667 4.640 0.004 0.000 0.209 177 D C 0.484 176.794 176.300 0.017 0.000 1.015 177 D CA 0.081 54.078 54.000 -0.005 0.000 0.867 177 D CB 0.074 40.866 40.800 -0.014 0.000 0.933 177 D HN 0.145 nan 8.370 nan 0.000 0.520 178 I N 1.374 121.964 120.570 0.035 0.000 2.353 178 I HA 0.106 4.279 4.170 0.004 0.000 0.293 178 I C -0.332 175.824 176.117 0.065 0.000 0.992 178 I CA -0.861 60.482 61.300 0.072 0.000 1.268 178 I CB 2.049 40.126 38.000 0.128 0.000 1.387 178 I HN -0.272 nan 8.210 nan 0.000 0.478 179 V N 7.759 127.711 119.914 0.062 0.000 2.394 179 V HA 0.465 4.588 4.120 0.004 0.000 0.282 179 V C 0.044 176.195 176.094 0.095 0.000 1.031 179 V CA -0.543 61.791 62.300 0.056 0.000 0.881 179 V CB 1.412 33.245 31.823 0.018 0.000 0.982 179 V HN 0.419 nan 8.190 nan 0.000 0.451 180 I N 5.294 125.931 120.570 0.111 0.000 2.418 180 I HA 0.441 4.613 4.170 0.004 0.000 0.287 180 I C -1.303 174.951 176.117 0.228 0.000 1.008 180 I CA -0.651 60.735 61.300 0.144 0.000 1.104 180 I CB 1.781 39.826 38.000 0.076 0.000 1.264 180 I HN 0.634 nan 8.210 nan 0.000 0.438 181 Y N 6.336 126.730 120.300 0.156 0.000 2.425 181 Y HA 0.425 4.977 4.550 0.004 0.000 0.344 181 Y C -0.625 175.464 175.900 0.315 0.000 0.969 181 Y CA -0.572 57.647 58.100 0.197 0.000 1.052 181 Y CB 1.787 40.343 38.460 0.161 0.000 1.215 181 Y HN 0.547 nan 8.280 nan 0.000 0.451 182 Q N 5.810 125.411 119.800 -0.331 0.000 2.331 182 Q HA 0.325 4.667 4.340 0.004 0.000 0.267 182 Q C -2.358 173.427 176.000 -0.359 0.000 1.006 182 Q CA -0.881 54.816 55.803 -0.178 0.000 0.818 182 Q CB 1.570 30.262 28.738 -0.077 0.000 1.276 182 Q HN 0.815 nan 8.270 nan 0.000 0.450 183 Y N 5.965 126.222 120.300 -0.072 0.000 2.349 183 Y HA 0.372 4.924 4.550 0.004 0.000 0.324 183 Y C 0.017 176.031 175.900 0.190 0.000 1.005 183 Y CA -0.237 57.883 58.100 0.034 0.000 1.240 183 Y CB 0.495 39.095 38.460 0.234 0.000 1.117 183 Y HN 0.719 nan 8.280 nan 0.000 0.463 184 V N 2.909 122.729 119.914 -0.157 0.000 0.690 184 V HA -0.527 3.596 4.120 0.004 0.000 0.092 184 V C 0.893 177.117 176.094 0.217 0.000 0.784 184 V CA 1.864 64.153 62.300 -0.018 0.000 3.100 184 V CB -0.856 30.977 31.823 0.016 0.000 0.191 184 V HN 0.826 nan 8.190 nan 0.000 0.092 185 D N 1.165 121.731 120.400 0.277 0.000 2.378 185 D HA 0.106 4.749 4.640 0.004 0.000 0.227 185 D C 0.185 176.546 176.300 0.101 0.000 1.012 185 D CA 0.897 55.016 54.000 0.199 0.000 0.905 185 D CB -0.240 40.645 40.800 0.143 0.000 0.895 185 D HN 0.605 nan 8.370 nan 0.000 0.532 186 D N 0.183 120.715 120.400 0.220 0.000 2.198 186 D HA 0.355 4.998 4.640 0.004 0.000 0.247 186 D C -0.514 175.852 176.300 0.111 0.000 1.010 186 D CA -0.603 53.480 54.000 0.137 0.000 0.880 186 D CB 2.348 43.298 40.800 0.250 0.000 1.209 186 D HN -0.127 nan 8.370 nan 0.000 0.451 187 L N 2.261 123.447 121.223 -0.062 0.000 2.349 187 L HA 0.303 4.645 4.340 0.004 0.000 0.278 187 L C -1.560 175.265 176.870 -0.075 0.000 0.996 187 L CA -0.648 54.200 54.840 0.013 0.000 0.825 187 L CB 0.983 43.021 42.059 -0.034 0.000 1.243 187 L HN 0.231 nan 8.230 nan 0.000 0.412 188 Y N 4.415 124.829 120.300 0.191 0.000 2.434 188 Y HA 0.465 5.017 4.550 0.004 0.000 0.341 188 Y C 0.031 176.021 175.900 0.149 0.000 0.965 188 Y CA -0.788 57.439 58.100 0.211 0.000 1.205 188 Y CB 1.273 39.915 38.460 0.303 0.000 1.121 188 Y HN 0.198 nan 8.280 nan 0.000 0.507 189 V N 4.231 124.257 119.914 0.187 0.000 2.334 189 V HA 0.557 4.679 4.120 0.004 0.000 0.267 189 V C 0.633 176.835 176.094 0.180 0.000 1.040 189 V CA -0.619 61.757 62.300 0.126 0.000 0.866 189 V CB 0.655 32.486 31.823 0.013 0.000 1.019 189 V HN 0.916 nan 8.190 nan 0.000 0.468 190 G N 3.472 112.363 108.800 0.152 0.000 2.434 190 G HA2 0.787 4.749 3.960 0.004 0.000 0.330 190 G HA3 0.787 4.749 3.960 0.004 0.000 0.330 190 G C -0.329 174.646 174.900 0.124 0.000 1.155 190 G CA 0.169 45.342 45.100 0.121 0.000 0.917 190 G HN 0.990 nan 8.290 nan 0.000 0.493 191 S N -1.072 114.677 115.700 0.082 0.000 2.656 191 S HA 0.435 4.908 4.470 0.004 0.000 0.265 191 S C -0.962 173.640 174.600 0.005 0.000 1.132 191 S CA -0.619 57.628 58.200 0.079 0.000 0.819 191 S CB 1.737 65.061 63.200 0.207 0.000 1.119 191 S HN 0.348 nan 8.310 nan 0.000 0.476 192 D N -0.183 120.224 120.400 0.011 0.000 2.500 192 D HA 0.305 4.948 4.640 0.004 0.000 0.217 192 D C 0.258 176.559 176.300 0.001 0.000 1.159 192 D CA -0.028 53.963 54.000 -0.015 0.000 0.828 192 D CB 0.218 41.006 40.800 -0.020 0.000 1.039 192 D HN 0.279 nan 8.370 nan 0.000 0.512 193 L N 1.483 122.728 121.223 0.036 0.000 2.473 193 L HA -0.022 4.320 4.340 0.004 0.000 0.280 193 L C 0.989 177.882 176.870 0.038 0.000 1.266 193 L CA 0.484 55.352 54.840 0.048 0.000 0.824 193 L CB 0.000 42.114 42.059 0.091 0.000 1.091 193 L HN -0.102 nan 8.230 nan 0.000 0.534 194 E N 0.202 120.425 120.200 0.039 0.000 2.383 194 E HA 0.012 4.365 4.350 0.004 0.000 0.264 194 E C 0.888 177.526 176.600 0.064 0.000 1.050 194 E CA -0.017 56.404 56.400 0.034 0.000 0.896 194 E CB 0.418 30.134 29.700 0.027 0.000 0.982 194 E HN 0.383 nan 8.360 nan 0.000 0.424 195 I N 3.746 124.351 120.570 0.058 0.000 2.479 195 I HA -0.147 4.026 4.170 0.004 0.000 0.258 195 I C 1.511 177.692 176.117 0.106 0.000 1.165 195 I CA 2.194 63.547 61.300 0.090 0.000 1.422 195 I CB -0.503 37.556 38.000 0.099 0.000 1.087 195 I HN 0.688 nan 8.210 nan 0.000 0.441 196 G N -1.226 107.618 108.800 0.073 0.000 2.411 196 G HA2 -0.141 3.822 3.960 0.004 0.000 0.213 196 G HA3 -0.141 3.822 3.960 0.004 0.000 0.213 196 G C 1.441 176.374 174.900 0.055 0.000 1.166 196 G CA 0.052 45.185 45.100 0.055 0.000 0.802 196 G HN 0.328 nan 8.290 nan 0.000 0.533 197 Q N 0.027 119.864 119.800 0.061 0.000 2.224 197 Q HA -0.064 4.279 4.340 0.004 0.000 0.203 197 Q C 2.010 178.049 176.000 0.065 0.000 0.970 197 Q CA 1.235 57.068 55.803 0.049 0.000 0.865 197 Q CB -0.423 28.340 28.738 0.043 0.000 0.922 197 Q HN 0.709 nan 8.270 nan 0.000 0.445 198 H N 1.277 120.343 119.070 -0.006 0.000 2.269 198 H HA 0.003 4.562 4.556 0.004 0.000 0.299 198 H C 1.895 177.201 175.328 -0.037 0.000 1.058 198 H CA 1.992 58.031 56.048 -0.014 0.000 1.246 198 H CB 0.088 29.844 29.762 -0.011 0.000 1.376 198 H HN 0.038 nan 8.280 nan 0.000 0.503 199 R N -0.774 119.721 120.500 -0.008 0.000 2.244 199 R HA -0.156 4.186 4.340 0.004 0.000 0.252 199 R C 2.055 178.287 176.300 -0.114 0.000 1.177 199 R CA 1.783 57.813 56.100 -0.116 0.000 1.004 199 R CB -0.356 29.911 30.300 -0.056 0.000 0.873 199 R HN 0.416 nan 8.270 nan 0.000 0.469 200 T N 0.289 114.806 114.554 -0.062 0.000 2.901 200 T HA -0.045 4.308 4.350 0.004 0.000 0.252 200 T C 1.635 176.318 174.700 -0.028 0.000 1.035 200 T CA 0.921 63.002 62.100 -0.032 0.000 1.142 200 T CB 0.016 68.879 68.868 -0.008 0.000 0.869 200 T HN 0.088 nan 8.240 nan 0.000 0.442 201 K N 1.055 121.430 120.400 -0.042 0.000 2.148 201 K HA 0.034 4.357 4.320 0.004 0.000 0.204 201 K C 1.954 178.570 176.600 0.026 0.000 1.050 201 K CA 0.830 57.127 56.287 0.016 0.000 0.942 201 K CB -0.436 32.063 32.500 -0.002 0.000 0.724 201 K HN 0.150 nan 8.250 nan 0.000 0.446 202 I N 1.079 121.552 120.570 -0.162 0.000 2.133 202 I HA -0.202 3.971 4.170 0.004 0.000 0.238 202 I C 2.199 178.247 176.117 -0.116 0.000 1.074 202 I CA 1.492 62.653 61.300 -0.231 0.000 1.342 202 I CB -1.145 36.612 38.000 -0.404 0.000 1.053 202 I HN 0.331 nan 8.210 nan 0.000 0.404 203 E N 1.242 121.399 120.200 -0.072 0.000 2.171 203 E HA -0.250 4.103 4.350 0.004 0.000 0.197 203 E C 1.991 178.613 176.600 0.037 0.000 0.997 203 E CA 1.596 58.003 56.400 0.012 0.000 0.810 203 E CB -0.054 29.663 29.700 0.027 0.000 0.738 203 E HN 0.474 nan 8.360 nan 0.000 0.467 204 E N -0.023 120.217 120.200 0.066 0.000 2.072 204 E HA -0.139 4.213 4.350 0.004 0.000 0.191 204 E C 2.194 178.878 176.600 0.140 0.000 0.985 204 E CA 0.903 57.387 56.400 0.140 0.000 0.801 204 E CB -0.206 29.613 29.700 0.199 0.000 0.750 204 E HN 0.338 nan 8.360 nan 0.000 0.452 205 L N 1.105 122.307 121.223 -0.036 0.000 2.079 205 L HA -0.221 4.122 4.340 0.004 0.000 0.210 205 L C 2.505 179.248 176.870 -0.212 0.000 1.081 205 L CA 1.172 55.697 54.840 -0.525 0.000 0.752 205 L CB -0.088 41.422 42.059 -0.915 0.000 0.896 205 L HN 0.121 nan 8.230 nan 0.000 0.433 206 R N -0.513 119.931 120.500 -0.093 0.000 2.083 206 R HA -0.236 4.107 4.340 0.004 0.000 0.237 206 R C 2.156 178.459 176.300 0.004 0.000 1.137 206 R CA 1.920 58.003 56.100 -0.028 0.000 0.951 206 R CB -0.403 29.916 30.300 0.032 0.000 0.851 206 R HN 0.454 nan 8.270 nan 0.000 0.434 207 Q N -0.772 119.053 119.800 0.041 0.000 2.123 207 Q HA -0.104 4.238 4.340 0.004 0.000 0.199 207 Q C 1.914 177.972 176.000 0.095 0.000 0.966 207 Q CA 1.001 56.847 55.803 0.071 0.000 0.845 207 Q CB -0.390 28.401 28.738 0.088 0.000 0.907 207 Q HN 0.424 nan 8.270 nan 0.000 0.439 208 H N -0.134 118.912 119.070 -0.040 0.000 2.560 208 H HA -0.024 4.535 4.556 0.004 0.000 0.283 208 H C 1.065 176.256 175.328 -0.227 0.000 1.028 208 H CA 0.885 56.816 56.048 -0.194 0.000 1.221 208 H CB 0.238 29.856 29.762 -0.241 0.000 1.363 208 H HN 0.246 nan 8.280 nan 0.000 0.594 209 L N -0.680 120.539 121.223 -0.006 0.000 2.445 209 L HA 0.012 4.354 4.340 0.004 0.000 0.207 209 L C 2.640 179.554 176.870 0.072 0.000 1.053 209 L CA 0.116 54.971 54.840 0.025 0.000 0.841 209 L CB 0.008 42.055 42.059 -0.020 0.000 1.074 209 L HN 0.162 nan 8.230 nan 0.000 0.479 210 L N 0.315 121.571 121.223 0.054 0.000 2.027 210 L HA -0.154 4.188 4.340 0.004 0.000 0.206 210 L C 2.344 179.273 176.870 0.098 0.000 1.074 210 L CA 1.475 56.348 54.840 0.055 0.000 0.745 210 L CB -0.104 41.977 42.059 0.036 0.000 0.898 210 L HN 0.231 nan 8.230 nan 0.000 0.433 211 R N -1.447 119.141 120.500 0.147 0.000 2.339 211 R HA -0.120 4.222 4.340 0.004 0.000 0.199 211 R C 0.034 176.546 176.300 0.355 0.000 1.018 211 R CA 0.585 56.815 56.100 0.217 0.000 1.036 211 R CB 0.003 30.457 30.300 0.257 0.000 0.899 211 R HN 0.415 nan 8.270 nan 0.000 0.473 212 W N 0.045 121.281 121.300 -0.106 0.000 1.578 212 W HA 0.339 5.002 4.660 0.004 0.000 0.264 212 W C 0.541 177.027 176.519 -0.055 0.000 0.867 212 W CA -0.585 56.686 57.345 -0.123 0.000 1.833 212 W CB -0.087 29.220 29.460 -0.255 0.000 1.008 212 W HN 0.071 nan 8.180 nan 0.000 0.460 226 P HA 0.230 nan 4.420 nan 0.000 0.270 226 P C -0.582 176.540 177.300 -0.297 0.000 1.223 226 P CA -0.018 62.831 63.100 -0.418 0.000 0.785 226 P CB 0.363 31.843 31.700 -0.367 0.000 0.923 227 F N -0.161 119.705 119.950 -0.139 0.000 2.450 227 F HA 0.599 5.129 4.527 0.004 0.000 0.328 227 F C 0.016 175.701 175.800 -0.191 0.000 1.068 227 F CA -1.235 56.677 58.000 -0.147 0.000 1.007 227 F CB 0.205 39.144 39.000 -0.101 0.000 1.251 227 F HN -0.030 nan 8.300 nan 0.000 0.492 228 L N -0.146 121.071 121.223 -0.009 0.000 2.358 228 L HA 0.349 4.692 4.340 0.004 0.000 0.268 228 L C -1.046 175.757 176.870 -0.112 0.000 1.032 228 L CA -0.843 53.804 54.840 -0.322 0.000 0.805 228 L CB 1.226 42.891 42.059 -0.657 0.000 1.253 228 L HN 0.894 nan 8.230 nan 0.000 0.452 229 W N 3.780 125.121 121.300 0.068 0.000 5.043 229 W HA -0.238 4.424 4.660 0.004 0.000 0.411 229 W C 0.763 177.396 176.519 0.190 0.000 1.609 229 W CA -0.479 56.929 57.345 0.106 0.000 0.894 229 W CB -1.083 28.448 29.460 0.118 0.000 2.818 229 W HN 0.551 nan 8.180 nan 0.000 1.308 230 M N -1.558 118.206 119.600 0.273 0.000 7.319 230 M HA -0.279 4.203 4.480 0.004 0.000 0.313 230 M C 1.366 177.841 176.300 0.292 0.000 0.480 230 M CA 2.407 57.851 55.300 0.239 0.000 1.311 230 M CB -1.781 31.027 32.600 0.347 0.000 0.421 230 M HN 0.621 nan 8.290 nan 0.000 0.747 231 G N 0.295 109.238 108.800 0.238 0.000 4.644 231 G HA2 0.530 4.493 3.960 0.004 0.000 0.307 231 G HA3 0.530 4.493 3.960 0.004 0.000 0.307 231 G C -0.996 173.785 174.900 -0.198 0.000 1.331 231 G CA -0.154 45.108 45.100 0.270 0.000 1.059 231 G HN 0.397 nan 8.290 nan 0.000 0.590 232 Y N -0.072 120.318 120.300 0.151 0.000 2.567 232 Y HA 0.510 5.063 4.550 0.004 0.000 0.333 232 Y C 0.175 176.116 175.900 0.068 0.000 1.106 232 Y CA -0.936 57.226 58.100 0.103 0.000 1.157 232 Y CB 1.842 40.393 38.460 0.152 0.000 1.277 232 Y HN 0.113 nan 8.280 nan 0.000 0.490 233 E N 1.454 121.866 120.200 0.353 0.000 2.197 233 E HA 0.370 4.723 4.350 0.004 0.000 0.281 233 E C -1.382 175.123 176.600 -0.159 0.000 0.995 233 E CA -0.558 55.849 56.400 0.012 0.000 0.808 233 E CB 1.013 30.591 29.700 -0.204 0.000 1.093 233 E HN 0.260 nan 8.360 nan 0.000 0.394 234 L N 2.598 123.750 121.223 -0.118 0.000 2.439 234 L HA 0.274 4.617 4.340 0.004 0.000 0.259 234 L C 0.058 176.706 176.870 -0.369 0.000 1.129 234 L CA -0.068 54.773 54.840 0.002 0.000 0.803 234 L CB 0.509 42.732 42.059 0.273 0.000 1.161 234 L HN 0.575 nan 8.230 nan 0.000 0.462 235 H N 1.956 121.088 119.070 0.103 0.000 2.488 235 H HA 0.198 4.756 4.556 0.004 0.000 0.237 235 H C -1.895 173.141 175.328 -0.487 0.000 1.395 235 H CA -1.236 54.740 56.048 -0.120 0.000 1.491 235 H CB 1.038 30.787 29.762 -0.022 0.000 1.567 235 H HN 0.422 nan 8.280 nan 0.000 0.508 236 P HA -0.173 nan 4.420 nan 0.000 0.217 236 P C 1.172 177.798 177.300 -1.124 0.000 1.150 236 P CA 1.150 62.914 63.100 -2.226 0.000 0.832 236 P CB 0.409 31.138 31.700 -1.619 0.000 0.787 237 D N 1.138 121.202 120.400 -0.561 0.000 2.271 237 D HA -0.195 4.447 4.640 0.004 0.000 0.207 237 D C 0.898 177.086 176.300 -0.188 0.000 0.983 237 D CA 1.113 54.939 54.000 -0.289 0.000 0.878 237 D CB -0.576 40.119 40.800 -0.175 0.000 0.920 237 D HN 0.306 nan 8.370 nan 0.000 0.479 238 K N -0.299 119.996 120.400 -0.174 0.000 2.576 238 K HA 0.117 4.439 4.320 0.004 0.000 0.209 238 K C -0.523 176.208 176.600 0.219 0.000 1.049 238 K CA -0.538 55.760 56.287 0.017 0.000 1.140 238 K CB 0.290 32.822 32.500 0.053 0.000 0.871 238 K HN 0.057 nan 8.250 nan 0.000 0.479 239 W N 2.327 123.633 121.300 0.011 0.000 2.349 239 W HA 0.230 4.893 4.660 0.005 0.000 0.309 239 W C 0.574 177.101 176.519 0.014 0.000 1.083 239 W CA -1.064 56.291 57.345 0.017 0.000 1.224 239 W CB 0.757 30.217 29.460 0.001 0.000 1.256 239 W HN -0.016 nan 8.180 nan 0.000 0.461 240 T N -1.211 113.482 114.554 0.232 0.000 2.916 240 T HA 0.693 5.045 4.350 0.004 0.000 0.292 240 T C -0.681 174.091 174.700 0.119 0.000 1.064 240 T CA -0.856 61.330 62.100 0.144 0.000 1.011 240 T CB 1.731 70.658 68.868 0.099 0.000 1.152 240 T HN 0.009 nan 8.240 nan 0.000 0.510 241 V N 1.791 121.767 119.914 0.103 0.000 2.686 241 V HA 0.282 4.405 4.120 0.004 0.000 0.295 241 V C 0.350 176.487 176.094 0.072 0.000 1.055 241 V CA -0.374 61.982 62.300 0.093 0.000 1.050 241 V CB 1.108 32.994 31.823 0.106 0.000 0.984 241 V HN 0.904 nan 8.190 nan 0.000 0.482 242 Q N 6.492 126.325 119.800 0.055 0.000 2.472 242 Q HA 0.279 4.622 4.340 0.004 0.000 0.227 242 Q C -2.114 173.946 176.000 0.101 0.000 1.156 242 Q CA -1.558 54.279 55.803 0.056 0.000 0.924 242 Q CB 0.482 29.230 28.738 0.016 0.000 1.354 242 Q HN 0.541 nan 8.270 nan 0.000 0.525 243 P HA -0.030 nan 4.420 nan 0.000 0.269 243 P C -0.281 177.081 177.300 0.103 0.000 1.217 243 P CA -0.007 63.148 63.100 0.092 0.000 0.783 243 P CB 0.991 32.722 31.700 0.052 0.000 0.898 244 I N 0.932 121.557 120.570 0.092 0.000 2.529 244 I HA 0.080 4.252 4.170 0.004 0.000 0.284 244 I C 0.751 176.893 176.117 0.042 0.000 1.082 244 I CA -0.335 61.023 61.300 0.097 0.000 1.406 244 I CB 0.974 39.014 38.000 0.067 0.000 1.405 244 I HN 0.152 nan 8.210 nan 0.000 0.548 245 V N 5.522 125.477 119.914 0.067 0.000 2.815 245 V HA 0.644 4.767 4.120 0.004 0.000 0.314 245 V C -0.523 175.606 176.094 0.058 0.000 1.064 245 V CA -0.890 61.438 62.300 0.048 0.000 0.952 245 V CB 1.946 33.802 31.823 0.054 0.000 1.020 245 V HN 0.506 nan 8.190 nan 0.000 0.439 246 L N 2.395 123.653 121.223 0.057 0.000 2.342 246 L HA 0.635 4.978 4.340 0.004 0.000 0.271 246 L C -2.408 174.541 176.870 0.130 0.000 1.008 246 L CA -1.807 53.090 54.840 0.096 0.000 0.818 246 L CB 2.081 44.187 42.059 0.078 0.000 1.296 246 L HN 0.480 nan 8.230 nan 0.000 0.427 247 P HA 0.107 nan 4.420 nan 0.000 0.267 247 P C -1.013 176.387 177.300 0.166 0.000 1.205 247 P CA -0.134 63.031 63.100 0.109 0.000 0.765 247 P CB 0.595 32.326 31.700 0.051 0.000 0.828 248 E N 2.935 123.162 120.200 0.045 0.000 2.113 248 E HA 0.393 4.746 4.350 0.004 0.000 0.273 248 E C -0.731 175.806 176.600 -0.106 0.000 0.924 248 E CA -0.700 55.746 56.400 0.076 0.000 0.764 248 E CB 0.467 30.200 29.700 0.055 0.000 1.104 248 E HN 0.334 nan 8.360 nan 0.000 0.406 249 K N 2.346 122.607 120.400 -0.233 0.000 2.551 249 K HA 0.398 4.720 4.320 0.004 0.000 0.269 249 K C -0.258 176.135 176.600 -0.346 0.000 0.949 249 K CA -0.860 55.173 56.287 -0.423 0.000 0.849 249 K CB 1.404 33.462 32.500 -0.737 0.000 1.411 249 K HN 0.150 nan 8.250 nan 0.000 0.432 250 D N 0.784 121.043 120.400 -0.234 0.000 2.156 250 D HA -0.107 4.535 4.640 0.004 0.000 0.190 250 D C -0.207 176.032 176.300 -0.101 0.000 0.998 250 D CA 1.750 55.677 54.000 -0.122 0.000 0.842 250 D CB 0.160 40.899 40.800 -0.101 0.000 0.974 250 D HN 0.499 nan 8.370 nan 0.000 0.447 251 S N -1.798 113.796 115.700 -0.177 0.000 2.566 251 S HA 0.515 4.987 4.470 0.004 0.000 0.298 251 S C -1.365 173.125 174.600 -0.182 0.000 1.083 251 S CA -0.713 57.450 58.200 -0.062 0.000 0.978 251 S CB 1.333 64.524 63.200 -0.015 0.000 1.073 251 S HN 0.175 nan 8.310 nan 0.000 0.491 252 W N 1.961 123.258 121.300 -0.006 0.000 2.417 252 W HA 0.464 5.127 4.660 0.004 0.000 0.315 252 W C 0.727 177.243 176.519 -0.004 0.000 1.045 252 W CA -0.628 56.714 57.345 -0.005 0.000 1.221 252 W CB 0.930 30.387 29.460 -0.005 0.000 1.309 252 W HN 0.672 nan 8.180 nan 0.000 0.453 253 T N -1.657 112.999 114.554 0.170 0.000 2.847 253 T HA 0.247 4.600 4.350 0.004 0.000 0.279 253 T C 0.940 175.714 174.700 0.124 0.000 0.984 253 T CA -0.725 61.439 62.100 0.107 0.000 0.988 253 T CB 1.215 70.111 68.868 0.048 0.000 1.040 253 T HN 0.211 nan 8.240 nan 0.000 0.528 254 V N 1.561 121.523 119.914 0.080 0.000 2.392 254 V HA -0.207 3.915 4.120 0.004 0.000 0.249 254 V C 2.798 178.935 176.094 0.073 0.000 1.059 254 V CA 2.255 64.596 62.300 0.068 0.000 1.051 254 V CB -1.360 30.488 31.823 0.043 0.000 0.658 254 V HN 0.994 nan 8.190 nan 0.000 0.455 255 N N 0.071 118.810 118.700 0.065 0.000 2.013 255 N HA -0.237 4.506 4.740 0.004 0.000 0.195 255 N C 1.636 177.202 175.510 0.094 0.000 1.051 255 N CA 1.755 54.841 53.050 0.060 0.000 0.851 255 N CB -0.123 38.387 38.487 0.038 0.000 1.044 255 N HN 0.438 nan 8.380 nan 0.000 0.422 256 D N 1.036 121.509 120.400 0.122 0.000 2.154 256 D HA -0.213 4.429 4.640 0.004 0.000 0.190 256 D C 2.032 178.502 176.300 0.284 0.000 1.003 256 D CA 1.228 55.353 54.000 0.208 0.000 0.849 256 D CB -0.472 40.493 40.800 0.274 0.000 0.942 256 D HN 0.456 nan 8.370 nan 0.000 0.446 257 I N 0.674 121.389 120.570 0.242 0.000 2.226 257 I HA -0.270 3.903 4.170 0.004 0.000 0.245 257 I C 2.546 178.713 176.117 0.083 0.000 1.100 257 I CA 0.996 62.373 61.300 0.128 0.000 1.374 257 I CB -0.340 37.696 38.000 0.060 0.000 1.057 257 I HN 0.030 nan 8.210 nan 0.000 0.413 258 Q N 0.947 120.796 119.800 0.082 0.000 2.050 258 Q HA -0.218 4.125 4.340 0.004 0.000 0.202 258 Q C 2.244 178.297 176.000 0.089 0.000 0.980 258 Q CA 1.453 57.297 55.803 0.067 0.000 0.840 258 Q CB -0.153 28.620 28.738 0.057 0.000 0.898 258 Q HN 0.453 nan 8.270 nan 0.000 0.424 259 K N 0.328 120.791 120.400 0.106 0.000 2.103 259 K HA -0.177 4.146 4.320 0.004 0.000 0.207 259 K C 2.093 178.780 176.600 0.146 0.000 1.048 259 K CA 0.882 57.244 56.287 0.125 0.000 0.930 259 K CB -0.201 32.366 32.500 0.113 0.000 0.716 259 K HN 0.091 nan 8.250 nan 0.000 0.444 260 L N 0.980 122.286 121.223 0.139 0.000 1.994 260 L HA -0.166 4.176 4.340 0.004 0.000 0.208 260 L C 2.148 179.043 176.870 0.042 0.000 1.071 260 L CA 1.462 56.364 54.840 0.104 0.000 0.745 260 L CB -0.469 41.631 42.059 0.068 0.000 0.892 260 L HN -0.118 nan 8.230 nan 0.000 0.431 261 V N 0.022 119.951 119.914 0.025 0.000 2.287 261 V HA -0.252 3.870 4.120 0.004 0.000 0.248 261 V C 2.598 178.708 176.094 0.026 0.000 1.053 261 V CA 1.864 64.166 62.300 0.002 0.000 1.027 261 V CB -1.636 30.188 31.823 0.001 0.000 0.646 261 V HN 0.648 nan 8.190 nan 0.000 0.447 262 G N -0.418 108.435 108.800 0.088 0.000 2.491 262 G HA2 -0.378 3.584 3.960 0.004 0.000 0.218 262 G HA3 -0.378 3.584 3.960 0.004 0.000 0.218 262 G C 1.633 176.595 174.900 0.102 0.000 1.180 262 G CA 1.350 46.546 45.100 0.161 0.000 0.774 262 G HN 0.501 nan 8.290 nan 0.000 0.562 263 K N -0.090 120.378 120.400 0.114 0.000 2.032 263 K HA 0.027 4.349 4.320 0.004 0.000 0.209 263 K C 2.585 179.110 176.600 -0.125 0.000 1.048 263 K CA 1.014 57.250 56.287 -0.085 0.000 0.927 263 K CB -0.307 32.245 32.500 0.087 0.000 0.712 263 K HN 0.348 nan 8.250 nan 0.000 0.441 264 L N 0.672 121.853 121.223 -0.070 0.000 2.017 264 L HA -0.221 4.122 4.340 0.004 0.000 0.208 264 L C 2.309 179.089 176.870 -0.150 0.000 1.073 264 L CA 1.540 56.315 54.840 -0.108 0.000 0.745 264 L CB -0.605 41.399 42.059 -0.092 0.000 0.894 264 L HN 0.326 nan 8.230 nan 0.000 0.432 265 N N -0.633 117.996 118.700 -0.117 0.000 2.094 265 N HA -0.276 4.467 4.740 0.004 0.000 0.191 265 N C 1.510 176.905 175.510 -0.192 0.000 1.023 265 N CA 1.649 54.628 53.050 -0.119 0.000 0.857 265 N CB -0.250 38.206 38.487 -0.051 0.000 1.013 265 N HN 0.394 nan 8.380 nan 0.000 0.426 266 W N 1.313 122.283 121.300 -0.550 0.000 2.352 266 W HA -0.043 4.620 4.660 0.005 0.000 0.322 266 W C 2.194 178.364 176.519 -0.582 0.000 1.208 266 W CA 2.183 59.060 57.345 -0.779 0.000 1.286 266 W CB -1.058 27.405 29.460 -1.661 0.000 1.167 266 W HN 0.062 nan 8.180 nan 0.000 0.469 267 A N 0.479 122.840 122.820 -0.766 0.000 2.139 267 A HA -0.235 4.088 4.320 0.004 0.000 0.221 267 A C 2.069 179.349 177.584 -0.507 0.000 1.159 267 A CA 2.548 54.057 52.037 -0.880 0.000 0.662 267 A CB -1.496 17.217 19.000 -0.479 0.000 0.796 267 A HN 0.517 nan 8.150 nan 0.000 0.463 268 S N 0.223 115.691 115.700 -0.386 0.000 2.453 268 S HA -0.218 4.254 4.470 0.004 0.000 0.231 268 S C 1.889 176.317 174.600 -0.286 0.000 1.005 268 S CA 0.956 59.005 58.200 -0.253 0.000 0.949 268 S CB -0.554 62.535 63.200 -0.186 0.000 0.774 268 S HN 0.858 nan 8.310 nan 0.000 0.510 269 Q N 0.602 120.146 119.800 -0.426 0.000 2.297 269 Q HA 0.051 4.393 4.340 0.004 0.000 0.204 269 Q C 1.892 177.638 176.000 -0.423 0.000 0.962 269 Q CA 1.057 56.612 55.803 -0.413 0.000 0.879 269 Q CB -0.472 27.929 28.738 -0.562 0.000 0.947 269 Q HN 0.631 nan 8.270 nan 0.000 0.462 270 I N -0.634 119.629 120.570 -0.512 0.000 2.594 270 I HA -0.038 4.134 4.170 0.004 0.000 0.237 270 I C 0.255 176.104 176.117 -0.447 0.000 1.071 270 I CA 0.099 61.092 61.300 -0.512 0.000 1.427 270 I CB 0.171 37.778 38.000 -0.656 0.000 1.218 270 I HN 0.024 nan 8.210 nan 0.000 0.444 271 Y N 3.074 123.188 120.300 -0.310 0.000 2.650 271 Y HA 0.208 4.761 4.550 0.004 0.000 0.343 271 Y C -1.543 174.231 175.900 -0.210 0.000 1.078 271 Y CA -2.251 55.706 58.100 -0.238 0.000 1.356 271 Y CB -0.219 38.099 38.460 -0.236 0.000 1.204 271 Y HN 0.127 nan 8.280 nan 0.000 0.508 272 P HA -0.118 nan 4.420 nan 0.000 0.228 272 P C 1.358 178.627 177.300 -0.051 0.000 1.151 272 P CA 1.119 64.177 63.100 -0.071 0.000 0.770 272 P CB 0.328 31.984 31.700 -0.072 0.000 0.786 273 G N 0.108 108.890 108.800 -0.031 0.000 2.572 273 G HA2 -0.022 3.941 3.960 0.004 0.000 0.216 273 G HA3 -0.022 3.941 3.960 0.004 0.000 0.216 273 G C 0.810 175.675 174.900 -0.060 0.000 1.133 273 G CA -0.216 44.861 45.100 -0.039 0.000 0.791 273 G HN 0.246 nan 8.290 nan 0.000 0.538 274 I N 1.188 121.714 120.570 -0.074 0.000 2.668 274 I HA 0.099 4.272 4.170 0.004 0.000 0.285 274 I C 0.033 176.097 176.117 -0.089 0.000 1.168 274 I CA 0.556 61.796 61.300 -0.100 0.000 1.424 274 I CB 0.714 38.637 38.000 -0.128 0.000 1.377 274 I HN -0.017 nan 8.210 nan 0.000 0.560 275 K N 5.047 125.395 120.400 -0.087 0.000 2.259 275 K HA 0.486 4.808 4.320 0.004 0.000 0.252 275 K C -0.055 176.496 176.600 -0.082 0.000 0.936 275 K CA -0.693 55.548 56.287 -0.076 0.000 0.810 275 K CB 2.804 35.265 32.500 -0.066 0.000 1.143 275 K HN 0.313 nan 8.250 nan 0.000 0.427 276 V N 2.251 122.121 119.914 -0.074 0.000 3.548 276 V HA -0.068 4.055 4.120 0.004 0.000 0.279 276 V C 2.009 178.064 176.094 -0.066 0.000 1.446 276 V CA 0.052 62.307 62.300 -0.075 0.000 1.023 276 V CB -0.120 31.662 31.823 -0.067 0.000 0.820 276 V HN 0.795 nan 8.190 nan 0.000 0.438 277 R N 1.308 121.774 120.500 -0.057 0.000 2.196 277 R HA -0.320 4.022 4.340 0.004 0.000 0.244 277 R C 1.663 177.932 176.300 -0.052 0.000 1.121 277 R CA 2.524 58.595 56.100 -0.048 0.000 0.930 277 R CB -0.803 29.471 30.300 -0.043 0.000 0.890 277 R HN 0.438 nan 8.270 nan 0.000 0.435 278 Q N 0.626 120.390 119.800 -0.061 0.000 2.224 278 Q HA -0.001 4.341 4.340 0.004 0.000 0.203 278 Q C 2.403 178.356 176.000 -0.078 0.000 0.970 278 Q CA 1.210 56.974 55.803 -0.065 0.000 0.865 278 Q CB -0.138 28.557 28.738 -0.071 0.000 0.922 278 Q HN 0.506 nan 8.270 nan 0.000 0.445 279 L N -0.810 120.359 121.223 -0.090 0.000 2.068 279 L HA -0.130 4.212 4.340 0.004 0.000 0.204 279 L C 2.574 179.403 176.870 -0.070 0.000 1.076 279 L CA 0.643 55.421 54.840 -0.104 0.000 0.753 279 L CB -0.461 41.523 42.059 -0.126 0.000 0.910 279 L HN 0.177 nan 8.230 nan 0.000 0.439 280 C N 0.141 119.409 119.300 -0.053 0.000 2.411 280 C HA -0.172 4.290 4.460 0.004 0.000 0.279 280 C C 2.779 177.752 174.990 -0.029 0.000 1.288 280 C CA 0.858 59.856 59.018 -0.034 0.000 1.764 280 C CB -0.807 26.916 27.740 -0.028 0.000 1.974 280 C HN 0.411 nan 8.230 nan 0.000 0.498 281 K N 0.545 120.924 120.400 -0.035 0.000 2.057 281 K HA -0.055 4.267 4.320 0.004 0.000 0.206 281 K C 1.561 178.145 176.600 -0.026 0.000 1.050 281 K CA 1.077 57.347 56.287 -0.029 0.000 0.935 281 K CB -0.299 32.182 32.500 -0.032 0.000 0.715 281 K HN 0.496 nan 8.250 nan 0.000 0.439 282 L N 0.951 122.153 121.223 -0.035 0.000 2.642 282 L HA -0.124 4.218 4.340 0.004 0.000 0.236 282 L C 1.316 178.178 176.870 -0.013 0.000 1.169 282 L CA 0.172 54.996 54.840 -0.027 0.000 0.851 282 L CB -0.132 41.901 42.059 -0.043 0.000 0.968 282 L HN 0.106 nan 8.230 nan 0.000 0.453 283 L N -1.061 120.155 121.223 -0.012 0.000 2.766 283 L HA 0.206 4.549 4.340 0.004 0.000 0.242 283 L C 1.232 178.102 176.870 -0.000 0.000 1.136 283 L CA 0.359 55.197 54.840 -0.002 0.000 0.933 283 L CB -0.139 41.919 42.059 -0.001 0.000 1.241 283 L HN 0.067 nan 8.230 nan 0.000 0.522 284 R N 0.007 120.504 120.500 -0.004 0.000 2.784 284 R HA 0.425 4.768 4.340 0.004 0.000 0.266 284 R C 0.485 176.786 176.300 0.001 0.000 1.044 284 R CA 0.605 56.704 56.100 -0.002 0.000 1.151 284 R CB -0.165 30.133 30.300 -0.005 0.000 1.037 284 R HN 0.223 nan 8.270 nan 0.000 0.478 285 G N 0.483 109.284 108.800 0.002 0.000 2.722 285 G HA2 -0.219 3.744 3.960 0.004 0.000 0.686 285 G HA3 -0.219 3.744 3.960 0.004 0.000 0.686 285 G C -0.332 174.571 174.900 0.006 0.000 1.282 285 G CA -0.474 44.628 45.100 0.004 0.000 0.817 285 G HN 0.600 nan 8.290 nan 0.000 0.605 286 T N 1.007 115.564 114.554 0.006 0.000 3.364 286 T HA 0.516 4.869 4.350 0.004 0.000 0.323 286 T C 0.600 175.305 174.700 0.008 0.000 1.323 286 T CA -0.315 61.789 62.100 0.007 0.000 1.073 286 T CB 0.455 69.327 68.868 0.006 0.000 1.150 286 T HN 0.673 nan 8.240 nan 0.000 0.727 287 K N 1.433 121.839 120.400 0.010 0.000 2.090 287 K HA 0.654 4.977 4.320 0.004 0.000 0.250 287 K C 0.447 177.055 176.600 0.013 0.000 1.004 287 K CA -0.926 55.368 56.287 0.011 0.000 0.919 287 K CB 0.969 33.478 32.500 0.014 0.000 1.045 287 K HN 0.548 nan 8.250 nan 0.000 0.471 288 A N 1.743 124.571 122.820 0.012 0.000 2.477 288 A HA 0.009 4.332 4.320 0.004 0.000 0.246 288 A C 1.146 178.740 177.584 0.016 0.000 1.078 288 A CA -0.319 51.725 52.037 0.012 0.000 0.770 288 A CB 0.041 19.047 19.000 0.010 0.000 1.011 288 A HN 0.688 nan 8.150 nan 0.000 0.494 289 L N 2.834 124.066 121.223 0.015 0.000 2.013 289 L HA -0.199 4.143 4.340 0.004 0.000 0.212 289 L C 2.875 179.757 176.870 0.021 0.000 1.073 289 L CA 3.028 57.879 54.840 0.018 0.000 0.753 289 L CB -0.896 41.171 42.059 0.014 0.000 0.890 289 L HN 0.920 nan 8.230 nan 0.000 0.432 290 T N -3.000 111.563 114.554 0.015 0.000 3.072 290 T HA -0.122 4.230 4.350 0.004 0.000 0.266 290 T C 0.876 175.587 174.700 0.018 0.000 1.127 290 T CA 0.059 62.167 62.100 0.013 0.000 1.107 290 T CB -0.658 68.213 68.868 0.005 0.000 0.910 290 T HN 0.447 nan 8.240 nan 0.000 0.513 291 E N 2.153 122.365 120.200 0.021 0.000 2.606 291 E HA 0.125 4.478 4.350 0.004 0.000 0.248 291 E C -0.583 176.039 176.600 0.035 0.000 1.005 291 E CA -0.435 55.979 56.400 0.023 0.000 0.946 291 E CB 0.321 30.034 29.700 0.021 0.000 0.928 291 E HN 0.142 nan 8.360 nan 0.000 0.494 292 V N 6.694 126.629 119.914 0.035 0.000 2.585 292 V HA 0.031 4.153 4.120 0.004 0.000 0.296 292 V C 0.518 176.647 176.094 0.060 0.000 1.035 292 V CA 0.068 62.399 62.300 0.052 0.000 1.084 292 V CB 0.637 32.484 31.823 0.039 0.000 0.953 292 V HN 0.641 nan 8.190 nan 0.000 0.483 293 I N 6.714 127.337 120.570 0.088 0.000 2.405 293 I HA 0.347 4.519 4.170 0.004 0.000 0.280 293 I C -2.414 173.752 176.117 0.081 0.000 1.027 293 I CA -1.957 59.386 61.300 0.071 0.000 1.161 293 I CB 1.508 39.543 38.000 0.059 0.000 1.300 293 I HN 0.429 nan 8.210 nan 0.000 0.463 294 P HA 0.144 nan 4.420 nan 0.000 0.267 294 P C -0.608 176.707 177.300 0.026 0.000 1.205 294 P CA -0.315 62.821 63.100 0.060 0.000 0.765 294 P CB 0.499 32.225 31.700 0.042 0.000 0.828 295 L N 2.709 123.938 121.223 0.010 0.000 2.380 295 L HA 0.292 4.634 4.340 0.004 0.000 0.273 295 L C 1.499 178.346 176.870 -0.039 0.000 1.138 295 L CA 0.138 54.947 54.840 -0.051 0.000 0.832 295 L CB -0.626 41.358 42.059 -0.124 0.000 1.124 295 L HN 0.403 nan 8.230 nan 0.000 0.454 296 T N -1.749 112.776 114.554 -0.048 0.000 2.689 296 T HA 0.159 4.511 4.350 0.004 0.000 0.308 296 T C 0.978 175.653 174.700 -0.042 0.000 1.021 296 T CA -0.467 61.611 62.100 -0.037 0.000 0.973 296 T CB 0.761 69.607 68.868 -0.037 0.000 1.113 296 T HN 0.567 nan 8.240 nan 0.000 0.522 297 E N 0.489 120.669 120.200 -0.033 0.000 2.046 297 E HA -0.084 4.268 4.350 0.004 0.000 0.190 297 E C 2.198 178.772 176.600 -0.043 0.000 0.982 297 E CA 1.255 57.635 56.400 -0.033 0.000 0.800 297 E CB -0.312 29.373 29.700 -0.025 0.000 0.756 297 E HN 0.736 nan 8.360 nan 0.000 0.449 298 E N 1.127 121.301 120.200 -0.044 0.000 2.051 298 E HA -0.150 4.202 4.350 0.004 0.000 0.192 298 E C 1.928 178.488 176.600 -0.066 0.000 0.991 298 E CA 1.345 57.716 56.400 -0.049 0.000 0.799 298 E CB -0.314 29.359 29.700 -0.044 0.000 0.748 298 E HN 0.248 nan 8.360 nan 0.000 0.449 299 A N 1.125 123.898 122.820 -0.078 0.000 1.834 299 A HA -0.304 4.019 4.320 0.004 0.000 0.216 299 A C 2.185 179.692 177.584 -0.129 0.000 1.203 299 A CA 1.817 53.788 52.037 -0.110 0.000 0.621 299 A CB -0.816 18.109 19.000 -0.124 0.000 0.841 299 A HN 0.296 nan 8.150 nan 0.000 0.446 300 E N -0.337 119.791 120.200 -0.121 0.000 2.169 300 E HA -0.226 4.126 4.350 0.004 0.000 0.202 300 E C 1.807 178.354 176.600 -0.089 0.000 1.016 300 E CA 1.550 57.882 56.400 -0.114 0.000 0.817 300 E CB -0.220 29.437 29.700 -0.072 0.000 0.736 300 E HN 0.663 nan 8.360 nan 0.000 0.462 301 L N -0.132 121.047 121.223 -0.073 0.000 2.375 301 L HA 0.005 4.348 4.340 0.004 0.000 0.215 301 L C 2.520 179.348 176.870 -0.070 0.000 1.108 301 L CA 0.541 55.345 54.840 -0.060 0.000 0.830 301 L CB -0.283 41.748 42.059 -0.046 0.000 0.959 301 L HN 0.152 nan 8.230 nan 0.000 0.457 302 E N 1.139 121.289 120.200 -0.084 0.000 2.107 302 E HA -0.194 4.158 4.350 0.004 0.000 0.191 302 E C 2.330 178.866 176.600 -0.106 0.000 0.982 302 E CA 0.667 57.013 56.400 -0.089 0.000 0.809 302 E CB 0.161 29.805 29.700 -0.093 0.000 0.756 302 E HN 0.467 nan 8.360 nan 0.000 0.459 303 L N 0.392 121.538 121.223 -0.129 0.000 2.093 303 L HA -0.100 4.243 4.340 0.004 0.000 0.208 303 L C 2.494 179.301 176.870 -0.105 0.000 1.085 303 L CA 1.258 56.011 54.840 -0.146 0.000 0.755 303 L CB -0.399 41.535 42.059 -0.208 0.000 0.904 303 L HN 0.254 nan 8.230 nan 0.000 0.435 304 A N -0.168 122.601 122.820 -0.085 0.000 1.883 304 A HA -0.268 4.055 4.320 0.004 0.000 0.217 304 A C 2.054 179.598 177.584 -0.067 0.000 1.186 304 A CA 1.918 53.919 52.037 -0.061 0.000 0.624 304 A CB -0.581 18.391 19.000 -0.048 0.000 0.822 304 A HN 0.541 nan 8.150 nan 0.000 0.444 305 E N -0.246 119.910 120.200 -0.073 0.000 2.051 305 E HA -0.192 4.160 4.350 0.004 0.000 0.192 305 E C 1.859 178.399 176.600 -0.101 0.000 0.991 305 E CA 1.183 57.537 56.400 -0.075 0.000 0.799 305 E CB -0.266 29.392 29.700 -0.070 0.000 0.748 305 E HN 0.561 nan 8.360 nan 0.000 0.449 306 N N 0.785 119.417 118.700 -0.114 0.000 2.104 306 N HA -0.176 4.567 4.740 0.004 0.000 0.190 306 N C 1.780 177.191 175.510 -0.164 0.000 1.024 306 N CA 0.857 53.819 53.050 -0.146 0.000 0.853 306 N CB -0.304 38.100 38.487 -0.139 0.000 1.008 306 N HN 0.126 nan 8.380 nan 0.000 0.424 307 R N 0.976 121.403 120.500 -0.121 0.000 2.081 307 R HA -0.051 4.291 4.340 0.004 0.000 0.235 307 R C 1.679 177.910 176.300 -0.115 0.000 1.131 307 R CA 0.962 57.000 56.100 -0.103 0.000 0.960 307 R CB 0.107 30.373 30.300 -0.057 0.000 0.856 307 R HN 0.123 nan 8.270 nan 0.000 0.436 308 E N 0.591 120.731 120.200 -0.100 0.000 2.118 308 E HA -0.195 4.158 4.350 0.004 0.000 0.195 308 E C 1.964 178.488 176.600 -0.127 0.000 0.992 308 E CA 1.221 57.568 56.400 -0.088 0.000 0.804 308 E CB -0.145 29.516 29.700 -0.065 0.000 0.741 308 E HN 0.423 nan 8.360 nan 0.000 0.458 309 I N 0.669 121.129 120.570 -0.183 0.000 2.226 309 I HA -0.259 3.913 4.170 0.004 0.000 0.245 309 I C 2.263 178.097 176.117 -0.472 0.000 1.100 309 I CA 0.865 62.003 61.300 -0.270 0.000 1.374 309 I CB -0.289 37.531 38.000 -0.301 0.000 1.057 309 I HN 0.022 nan 8.210 nan 0.000 0.413 310 L N 0.539 121.449 121.223 -0.523 0.000 2.551 310 L HA -0.102 4.241 4.340 0.004 0.000 0.228 310 L C 2.231 178.944 176.870 -0.262 0.000 1.153 310 L CA 0.691 55.178 54.840 -0.588 0.000 0.851 310 L CB -0.661 41.151 42.059 -0.412 0.000 0.959 310 L HN 0.216 nan 8.230 nan 0.000 0.451 311 K N 0.334 120.635 120.400 -0.164 0.000 2.360 311 K HA -0.081 4.242 4.320 0.004 0.000 0.201 311 K C 0.209 176.802 176.600 -0.010 0.000 1.046 311 K CA 0.899 57.148 56.287 -0.063 0.000 0.940 311 K CB 0.149 32.624 32.500 -0.041 0.000 0.748 311 K HN 0.413 nan 8.250 nan 0.000 0.465 312 E N -0.366 119.838 120.200 0.005 0.000 2.408 312 E HA 0.303 4.655 4.350 0.004 0.000 0.275 312 E C -2.768 173.929 176.600 0.162 0.000 0.935 312 E CA -2.358 54.091 56.400 0.082 0.000 0.775 312 E CB 1.482 31.244 29.700 0.104 0.000 1.277 312 E HN -0.207 nan 8.360 nan 0.000 0.455 313 P HA -0.005 nan 4.420 nan 0.000 0.268 313 P C -0.063 177.280 177.300 0.072 0.000 1.205 313 P CA -0.178 63.005 63.100 0.139 0.000 0.771 313 P CB 0.490 32.249 31.700 0.098 0.000 0.858 314 V N 4.476 124.310 119.914 -0.134 0.000 2.901 314 V HA -0.078 4.045 4.120 0.004 0.000 0.307 314 V C 0.407 176.427 176.094 -0.123 0.000 1.084 314 V CA 0.441 62.525 62.300 -0.360 0.000 1.184 314 V CB -0.272 31.150 31.823 -0.668 0.000 0.941 314 V HN 0.525 nan 8.190 nan 0.000 0.493 315 H N 4.014 123.034 119.070 -0.084 0.000 2.546 315 H HA 0.525 5.083 4.556 0.004 0.000 0.365 315 H C 1.308 176.587 175.328 -0.082 0.000 1.220 315 H CA -0.143 55.868 56.048 -0.061 0.000 1.386 315 H CB 0.956 30.715 29.762 -0.005 0.000 1.510 315 H HN 1.026 nan 8.280 nan 0.000 0.591 316 G N -0.083 108.757 108.800 0.066 0.000 2.299 316 G HA2 -0.338 3.625 3.960 0.004 0.000 0.237 316 G HA3 -0.338 3.625 3.960 0.004 0.000 0.237 316 G C 0.331 175.185 174.900 -0.078 0.000 1.027 316 G CA 0.179 45.330 45.100 0.085 0.000 0.619 316 G HN 0.769 nan 8.290 nan 0.000 0.513 317 V N -0.734 119.044 119.914 -0.226 0.000 2.485 317 V HA 0.664 4.786 4.120 0.004 0.000 0.287 317 V C -0.065 175.761 176.094 -0.447 0.000 1.022 317 V CA -0.819 61.363 62.300 -0.195 0.000 1.067 317 V CB 0.028 31.789 31.823 -0.103 0.000 0.967 317 V HN 0.385 nan 8.190 nan 0.000 0.479 318 Y N 3.535 123.882 120.300 0.078 0.000 2.499 318 Y HA 0.471 5.023 4.550 0.004 0.000 0.347 318 Y C -0.271 175.691 175.900 0.104 0.000 0.987 318 Y CA -1.181 56.986 58.100 0.111 0.000 1.044 318 Y CB 1.897 40.406 38.460 0.081 0.000 1.245 318 Y HN 0.755 nan 8.280 nan 0.000 0.461 319 Y N 3.169 123.594 120.300 0.208 0.000 2.496 319 Y HA 0.146 4.699 4.550 0.004 0.000 0.334 319 Y C -0.197 175.744 175.900 0.069 0.000 1.080 319 Y CA -0.083 58.064 58.100 0.080 0.000 1.355 319 Y CB 0.348 38.895 38.460 0.145 0.000 1.193 319 Y HN 0.536 nan 8.280 nan 0.000 0.523 320 D N 8.611 128.604 120.400 -0.678 0.000 2.329 320 D HA 0.237 4.880 4.640 0.004 0.000 0.232 320 D C -2.129 173.609 176.300 -0.937 0.000 1.088 320 D CA -2.387 51.287 54.000 -0.542 0.000 0.835 320 D CB 2.117 42.733 40.800 -0.307 0.000 1.078 320 D HN 0.377 nan 8.370 nan 0.000 0.495 321 P HA -0.071 nan 4.420 nan 0.000 0.223 321 P C 1.066 178.268 177.300 -0.164 0.000 1.151 321 P CA 0.717 63.654 63.100 -0.272 0.000 0.787 321 P CB 0.249 31.996 31.700 0.079 0.000 0.788 322 S N -2.603 112.996 115.700 -0.168 0.000 2.593 322 S HA 0.111 4.583 4.470 0.004 0.000 0.217 322 S C 0.809 175.335 174.600 -0.124 0.000 0.966 322 S CA 0.162 58.302 58.200 -0.100 0.000 0.914 322 S CB -0.503 62.653 63.200 -0.073 0.000 0.776 322 S HN -0.138 nan 8.310 nan 0.000 0.523 323 K N 1.591 121.870 120.400 -0.203 0.000 2.350 323 K HA 0.492 4.815 4.320 0.004 0.000 0.241 323 K C -1.181 175.303 176.600 -0.194 0.000 0.994 323 K CA -0.807 55.370 56.287 -0.183 0.000 0.839 323 K CB 0.700 33.082 32.500 -0.197 0.000 1.244 323 K HN 0.091 nan 8.250 nan 0.000 0.443 324 D N 1.086 121.388 120.400 -0.163 0.000 2.382 324 D HA 0.099 4.742 4.640 0.004 0.000 0.245 324 D C -0.281 175.875 176.300 -0.240 0.000 1.120 324 D CA -0.320 53.581 54.000 -0.166 0.000 0.890 324 D CB 0.651 41.365 40.800 -0.142 0.000 1.201 324 D HN 0.036 nan 8.370 nan 0.000 0.433 325 L N 3.307 124.383 121.223 -0.246 0.000 2.255 325 L HA 0.345 4.687 4.340 0.004 0.000 0.289 325 L C -0.379 176.258 176.870 -0.388 0.000 1.046 325 L CA -0.184 54.448 54.840 -0.346 0.000 0.816 325 L CB 0.297 42.155 42.059 -0.336 0.000 1.197 325 L HN 0.269 nan 8.230 nan 0.000 0.427 326 I N 3.847 124.091 120.570 -0.544 0.000 2.437 326 I HA 0.628 4.801 4.170 0.004 0.000 0.298 326 I C 0.068 175.813 176.117 -0.620 0.000 0.984 326 I CA -0.618 60.311 61.300 -0.619 0.000 1.214 326 I CB 1.715 39.196 38.000 -0.865 0.000 1.365 326 I HN 0.676 nan 8.210 nan 0.000 0.469 327 A N 5.964 128.476 122.820 -0.514 0.000 2.411 327 A HA 0.557 4.880 4.320 0.004 0.000 0.285 327 A C -0.731 176.686 177.584 -0.279 0.000 1.129 327 A CA -0.636 51.115 52.037 -0.476 0.000 0.736 327 A CB 0.721 19.154 19.000 -0.945 0.000 1.186 327 A HN 0.748 nan 8.150 nan 0.000 0.445 328 E N 2.083 122.265 120.200 -0.030 0.000 2.214 328 E HA 0.668 5.020 4.350 0.004 0.000 0.274 328 E C -0.876 175.782 176.600 0.096 0.000 0.977 328 E CA -0.585 55.852 56.400 0.062 0.000 0.827 328 E CB 2.171 31.960 29.700 0.149 0.000 1.130 328 E HN 0.611 nan 8.360 nan 0.000 0.394 329 I N 1.498 122.142 120.570 0.125 0.000 2.740 329 I HA 0.249 4.421 4.170 0.004 0.000 0.303 329 I C -0.683 175.570 176.117 0.226 0.000 1.044 329 I CA -0.997 60.421 61.300 0.196 0.000 1.064 329 I CB 1.977 40.085 38.000 0.181 0.000 1.249 329 I HN 0.376 nan 8.210 nan 0.000 0.433 330 Q N 3.514 123.482 119.800 0.281 0.000 2.375 330 Q HA 0.424 4.766 4.340 0.004 0.000 0.271 330 Q C -0.926 175.259 176.000 0.308 0.000 1.074 330 Q CA -0.815 55.129 55.803 0.235 0.000 0.808 330 Q CB 2.666 31.479 28.738 0.124 0.000 1.327 330 Q HN 0.324 nan 8.270 nan 0.000 0.441 331 K N 1.611 122.077 120.400 0.110 0.000 2.227 331 K HA 0.181 4.503 4.320 0.004 0.000 0.280 331 K C -0.022 176.407 176.600 -0.285 0.000 1.041 331 K CA -0.110 55.957 56.287 -0.368 0.000 0.905 331 K CB 0.728 32.976 32.500 -0.421 0.000 1.068 331 K HN 0.589 nan 8.250 nan 0.000 0.470 332 Q N 1.867 121.433 119.800 -0.391 0.000 2.387 332 Q HA 0.219 4.562 4.340 0.004 0.000 0.208 332 Q C 0.425 176.278 176.000 -0.245 0.000 0.935 332 Q CA 0.814 56.485 55.803 -0.221 0.000 0.891 332 Q CB 0.980 29.635 28.738 -0.139 0.000 1.007 332 Q HN 0.950 nan 8.270 nan 0.000 0.548 333 G N 0.542 109.130 108.800 -0.353 0.000 2.362 333 G HA2 -0.017 3.945 3.960 0.004 0.000 0.656 333 G HA3 -0.017 3.945 3.960 0.004 0.000 0.656 333 G C -0.996 173.781 174.900 -0.204 0.000 1.376 333 G CA -0.384 44.560 45.100 -0.261 0.000 0.971 333 G HN 0.036 nan 8.290 nan 0.000 0.636 334 Q N -1.809 117.902 119.800 -0.147 0.000 2.494 334 Q HA -0.186 4.157 4.340 0.004 0.000 0.266 334 Q C 1.585 177.537 176.000 -0.079 0.000 1.053 334 Q CA 2.726 58.474 55.803 -0.093 0.000 1.029 334 Q CB -2.058 26.636 28.738 -0.074 0.000 1.423 334 Q HN 3.044 nan 8.270 nan 0.000 0.516 335 G N -0.593 108.144 108.800 -0.106 0.000 2.137 335 G HA2 -0.310 3.653 3.960 0.004 0.000 0.237 335 G HA3 -0.310 3.653 3.960 0.004 0.000 0.237 335 G C -0.130 174.777 174.900 0.012 0.000 1.002 335 G CA 0.524 45.628 45.100 0.007 0.000 0.702 335 G HN 0.374 nan 8.290 nan 0.000 0.515 336 Q N -1.232 118.449 119.800 -0.200 0.000 2.333 336 Q HA 0.682 5.024 4.340 0.004 0.000 0.267 336 Q C -0.717 175.118 176.000 -0.274 0.000 1.012 336 Q CA -0.740 55.003 55.803 -0.101 0.000 0.824 336 Q CB 1.380 30.074 28.738 -0.073 0.000 1.290 336 Q HN 0.394 nan 8.270 nan 0.000 0.449 337 W N 0.498 121.871 121.300 0.122 0.000 2.962 337 W HA 0.612 5.275 4.660 0.004 0.000 0.341 337 W C -0.624 175.959 176.519 0.107 0.000 1.155 337 W CA -0.679 56.750 57.345 0.140 0.000 1.165 337 W CB 1.623 31.214 29.460 0.218 0.000 1.435 337 W HN 0.487 nan 8.180 nan 0.000 0.546 338 T N -0.581 114.158 114.554 0.309 0.000 2.876 338 T HA 0.799 5.152 4.350 0.004 0.000 0.289 338 T C -1.217 173.544 174.700 0.102 0.000 1.014 338 T CA -0.798 61.347 62.100 0.075 0.000 0.986 338 T CB 1.619 70.465 68.868 -0.036 0.000 1.021 338 T HN 0.519 nan 8.240 nan 0.000 0.458 339 Y N -0.111 120.182 120.300 -0.012 0.000 2.609 339 Y HA 0.863 5.415 4.550 0.004 0.000 0.342 339 Y C -1.315 174.534 175.900 -0.085 0.000 1.058 339 Y CA -1.463 56.610 58.100 -0.045 0.000 1.055 339 Y CB 1.625 40.075 38.460 -0.017 0.000 1.292 339 Y HN 0.616 nan 8.280 nan 0.000 0.476 340 Q N 1.612 121.565 119.800 0.255 0.000 2.377 340 Q HA 0.629 4.972 4.340 0.004 0.000 0.279 340 Q C -1.715 174.439 176.000 0.256 0.000 1.049 340 Q CA -0.571 55.368 55.803 0.228 0.000 0.825 340 Q CB 3.321 32.138 28.738 0.132 0.000 1.401 340 Q HN 0.751 nan 8.270 nan 0.000 0.404 341 I N 3.015 123.728 120.570 0.238 0.000 2.418 341 I HA 0.581 4.753 4.170 0.004 0.000 0.287 341 I C -1.042 175.149 176.117 0.124 0.000 1.008 341 I CA -0.880 60.456 61.300 0.060 0.000 1.104 341 I CB 0.628 38.647 38.000 0.031 0.000 1.264 341 I HN 0.687 nan 8.210 nan 0.000 0.438 342 Y N 3.252 123.489 120.300 -0.104 0.000 2.818 342 Y HA 0.558 5.111 4.550 0.004 0.000 0.322 342 Y C -0.100 175.711 175.900 -0.147 0.000 1.323 342 Y CA -0.811 57.233 58.100 -0.094 0.000 1.090 342 Y CB 1.165 39.606 38.460 -0.032 0.000 1.328 342 Y HN 0.399 nan 8.280 nan 0.000 0.482 343 Q N -0.438 119.357 119.800 -0.008 0.000 2.384 343 Q HA 0.226 4.569 4.340 0.004 0.000 0.264 343 Q C -0.704 175.327 176.000 0.052 0.000 0.825 343 Q CA 0.009 55.733 55.803 -0.132 0.000 0.984 343 Q CB 1.767 30.406 28.738 -0.165 0.000 1.183 343 Q HN 0.708 nan 8.270 nan 0.000 0.537 344 E N 1.733 122.051 120.200 0.196 0.000 2.224 344 E HA 0.308 4.661 4.350 0.004 0.000 0.265 344 E C -2.683 173.967 176.600 0.083 0.000 0.878 344 E CA -2.620 53.852 56.400 0.119 0.000 0.759 344 E CB 1.908 31.620 29.700 0.020 0.000 1.164 344 E HN -0.194 nan 8.360 nan 0.000 0.414 345 P HA -0.104 nan 4.420 nan 0.000 0.263 345 P C -0.456 176.541 177.300 -0.504 0.000 1.168 345 P CA 1.013 63.752 63.100 -0.602 0.000 0.759 345 P CB -0.017 31.223 31.700 -0.767 0.000 0.782 346 F N -0.769 119.003 119.950 -0.297 0.000 2.571 346 F HA -0.284 4.246 4.527 0.004 0.000 0.515 346 F C 0.814 176.508 175.800 -0.177 0.000 0.532 346 F CA 0.521 58.399 58.000 -0.203 0.000 1.158 346 F CB -1.044 37.848 39.000 -0.180 0.000 1.848 346 F HN 0.344 nan 8.300 nan 0.000 0.266 347 K N 2.399 122.815 120.400 0.026 0.000 2.319 347 K HA 0.236 4.559 4.320 0.004 0.000 0.237 347 K C -0.332 176.314 176.600 0.077 0.000 1.113 347 K CA -0.365 55.937 56.287 0.025 0.000 1.072 347 K CB 0.250 32.764 32.500 0.023 0.000 1.734 347 K HN 0.059 nan 8.250 nan 0.000 0.429 348 N N 1.860 120.608 118.700 0.081 0.000 2.518 348 N HA 0.062 4.805 4.740 0.004 0.000 0.266 348 N C 1.056 176.649 175.510 0.138 0.000 1.196 348 N CA 0.014 53.157 53.050 0.155 0.000 0.947 348 N CB 1.065 39.648 38.487 0.161 0.000 1.098 348 N HN 0.333 nan 8.380 nan 0.000 0.450 349 L N 0.477 121.803 121.223 0.172 0.000 2.513 349 L HA 0.214 4.556 4.340 0.004 0.000 0.222 349 L C 0.775 177.827 176.870 0.304 0.000 1.096 349 L CA 0.451 55.420 54.840 0.215 0.000 0.857 349 L CB 0.135 42.298 42.059 0.172 0.000 1.026 349 L HN 0.536 nan 8.230 nan 0.000 0.469 350 K N -0.308 120.257 120.400 0.275 0.000 2.625 350 K HA 0.365 4.687 4.320 0.004 0.000 0.284 350 K C -1.484 175.253 176.600 0.229 0.000 0.984 350 K CA -0.473 55.981 56.287 0.279 0.000 0.865 350 K CB 1.966 34.701 32.500 0.391 0.000 1.468 350 K HN -0.096 nan 8.250 nan 0.000 0.407 351 T N -0.679 113.964 114.554 0.149 0.000 2.923 351 T HA 0.814 5.167 4.350 0.004 0.000 0.311 351 T C -0.286 174.267 174.700 -0.244 0.000 1.183 351 T CA -0.410 61.677 62.100 -0.023 0.000 1.020 351 T CB 1.802 70.689 68.868 0.032 0.000 1.165 351 T HN 0.789 nan 8.240 nan 0.000 0.482 352 G N 1.070 109.352 108.800 -0.863 0.000 2.782 352 G HA2 0.812 4.774 3.960 0.004 0.000 0.304 352 G HA3 0.812 4.774 3.960 0.004 0.000 0.304 352 G C -2.038 172.380 174.900 -0.803 0.000 1.315 352 G CA -1.278 43.301 45.100 -0.869 0.000 0.791 352 G HN 0.976 nan 8.290 nan 0.000 0.519 353 K N -1.515 118.672 120.400 -0.356 0.000 2.532 353 K HA 0.678 5.001 4.320 0.004 0.000 0.265 353 K C -2.143 174.584 176.600 0.212 0.000 0.948 353 K CA -1.019 55.244 56.287 -0.041 0.000 0.842 353 K CB 2.753 35.248 32.500 -0.009 0.000 1.392 353 K HN 0.611 nan 8.250 nan 0.000 0.436 354 Y N 0.744 121.164 120.300 0.199 0.000 2.361 354 Y HA 0.637 5.189 4.550 0.004 0.000 0.328 354 Y C -1.926 174.133 175.900 0.265 0.000 1.044 354 Y CA -0.458 57.769 58.100 0.211 0.000 1.085 354 Y CB 2.117 40.698 38.460 0.202 0.000 1.194 354 Y HN 0.936 nan 8.280 nan 0.000 0.438 355 A N 7.469 130.009 122.820 -0.467 0.000 2.408 355 A HA 0.700 5.023 4.320 0.004 0.000 0.295 355 A C -0.625 176.715 177.584 -0.407 0.000 1.040 355 A CA -0.600 51.284 52.037 -0.255 0.000 0.707 355 A CB 1.004 19.948 19.000 -0.093 0.000 1.235 355 A HN 1.094 nan 8.150 nan 0.000 0.418 363 N N -1.166 117.505 118.700 -0.048 0.000 2.825 363 N HA 0.495 5.238 4.740 0.004 0.000 0.253 363 N C -0.163 175.389 175.510 0.071 0.000 1.426 363 N CA -0.689 52.357 53.050 -0.007 0.000 0.851 363 N CB 0.570 39.020 38.487 -0.063 0.000 1.470 363 N HN 0.446 nan 8.380 nan 0.000 0.517 364 D N -0.014 120.477 120.400 0.153 0.000 2.177 364 D HA -0.188 4.455 4.640 0.004 0.000 0.189 364 D C 1.701 178.170 176.300 0.283 0.000 1.002 364 D CA 1.854 56.059 54.000 0.341 0.000 0.845 364 D CB -0.434 40.549 40.800 0.304 0.000 0.960 364 D HN 0.355 nan 8.370 nan 0.000 0.447 365 V N 0.662 120.689 119.914 0.188 0.000 2.252 365 V HA -0.319 3.803 4.120 0.004 0.000 0.249 365 V C 2.448 178.605 176.094 0.106 0.000 1.056 365 V CA 2.276 64.707 62.300 0.219 0.000 1.022 365 V CB -0.565 31.418 31.823 0.266 0.000 0.641 365 V HN 0.243 nan 8.190 nan 0.000 0.445 366 K N -0.275 120.014 120.400 -0.185 0.000 2.034 366 K HA -0.303 4.019 4.320 0.004 0.000 0.214 366 K C 2.245 178.708 176.600 -0.228 0.000 1.051 366 K CA 2.270 58.165 56.287 -0.653 0.000 0.931 366 K CB -0.253 31.584 32.500 -1.105 0.000 0.715 366 K HN 0.577 nan 8.250 nan 0.000 0.446 367 Q N 0.096 119.842 119.800 -0.089 0.000 2.084 367 Q HA -0.175 4.167 4.340 0.004 0.000 0.202 367 Q C 2.170 177.916 176.000 -0.423 0.000 0.978 367 Q CA 1.447 57.231 55.803 -0.031 0.000 0.844 367 Q CB -0.171 28.761 28.738 0.324 0.000 0.898 367 Q HN 0.268 nan 8.270 nan 0.000 0.426 368 L N 0.806 121.754 121.223 -0.458 0.000 2.083 368 L HA -0.174 4.168 4.340 0.004 0.000 0.209 368 L C 2.499 179.275 176.870 -0.156 0.000 1.083 368 L CA 2.332 56.827 54.840 -0.575 0.000 0.752 368 L CB -0.848 41.044 42.059 -0.280 0.000 0.899 368 L HN 0.393 nan 8.230 nan 0.000 0.433 369 T N -3.687 110.928 114.554 0.101 0.000 2.777 369 T HA -0.154 4.199 4.350 0.004 0.000 0.266 369 T C 1.630 176.349 174.700 0.031 0.000 1.040 369 T CA 1.214 63.492 62.100 0.296 0.000 1.141 369 T CB -0.576 68.531 68.868 0.397 0.000 0.868 369 T HN 0.493 nan 8.240 nan 0.000 0.444 370 E N 1.698 121.806 120.200 -0.153 0.000 2.204 370 E HA 0.001 4.353 4.350 0.004 0.000 0.195 370 E C 2.574 178.806 176.600 -0.614 0.000 0.990 370 E CA 0.942 57.165 56.400 -0.295 0.000 0.821 370 E CB -0.357 29.241 29.700 -0.170 0.000 0.750 370 E HN 0.731 nan 8.360 nan 0.000 0.477 371 A N 1.585 123.918 122.820 -0.812 0.000 1.825 371 A HA -0.138 4.185 4.320 0.004 0.000 0.214 371 A C 2.600 179.968 177.584 -0.360 0.000 1.206 371 A CA 1.314 52.829 52.037 -0.870 0.000 0.609 371 A CB -1.020 17.517 19.000 -0.771 0.000 0.851 371 A HN 0.092 nan 8.150 nan 0.000 0.445 372 V N 0.400 120.232 119.914 -0.137 0.000 2.252 372 V HA -0.448 3.674 4.120 0.004 0.000 0.255 372 V C 2.751 178.890 176.094 0.075 0.000 1.071 372 V CA 2.710 65.034 62.300 0.041 0.000 1.050 372 V CB -1.239 30.537 31.823 -0.079 0.000 0.654 372 V HN 0.687 nan 8.190 nan 0.000 0.448 373 Q N -0.405 119.366 119.800 -0.047 0.000 2.030 373 Q HA -0.265 4.077 4.340 0.004 0.000 0.204 373 Q C 2.470 178.428 176.000 -0.069 0.000 0.986 373 Q CA 1.926 57.706 55.803 -0.039 0.000 0.843 373 Q CB -0.406 28.096 28.738 -0.393 0.000 0.904 373 Q HN 0.606 nan 8.270 nan 0.000 0.420 374 K N 1.144 121.361 120.400 -0.306 0.000 2.089 374 K HA -0.210 4.112 4.320 0.004 0.000 0.210 374 K C 1.885 178.309 176.600 -0.293 0.000 1.048 374 K CA 1.518 57.593 56.287 -0.354 0.000 0.926 374 K CB -0.197 32.102 32.500 -0.334 0.000 0.714 374 K HN 0.230 nan 8.250 nan 0.000 0.448 375 I N 0.754 121.167 120.570 -0.262 0.000 2.546 375 I HA -0.187 3.986 4.170 0.004 0.000 0.255 375 I C 1.992 178.023 176.117 -0.144 0.000 1.163 375 I CA 1.033 62.138 61.300 -0.326 0.000 1.457 375 I CB -0.194 37.552 38.000 -0.424 0.000 1.092 375 I HN 0.224 nan 8.210 nan 0.000 0.434 376 T N -0.144 114.432 114.554 0.036 0.000 2.770 376 T HA -0.121 4.231 4.350 0.004 0.000 0.263 376 T C 1.940 176.502 174.700 -0.230 0.000 1.039 376 T CA 1.808 63.860 62.100 -0.080 0.000 1.142 376 T CB -0.365 68.371 68.868 -0.221 0.000 0.868 376 T HN 0.302 nan 8.240 nan 0.000 0.435 377 T N 2.652 117.164 114.554 -0.069 0.000 2.624 377 T HA -0.190 4.162 4.350 0.004 0.000 0.268 377 T C 1.925 176.594 174.700 -0.051 0.000 1.041 377 T CA 1.688 63.830 62.100 0.069 0.000 1.159 377 T CB -0.458 68.511 68.868 0.168 0.000 0.863 377 T HN 0.567 nan 8.240 nan 0.000 0.434 378 E N 0.740 120.826 120.200 -0.190 0.000 2.058 378 E HA -0.127 4.226 4.350 0.004 0.000 0.194 378 E C 2.560 179.064 176.600 -0.159 0.000 0.997 378 E CA 1.196 57.446 56.400 -0.250 0.000 0.801 378 E CB -0.300 29.008 29.700 -0.654 0.000 0.746 378 E HN 0.294 nan 8.360 nan 0.000 0.450 379 S N 0.525 116.168 115.700 -0.095 0.000 2.374 379 S HA -0.175 4.297 4.470 0.004 0.000 0.227 379 S C 1.963 176.538 174.600 -0.043 0.000 1.037 379 S CA 0.964 59.247 58.200 0.139 0.000 1.024 379 S CB -0.173 63.049 63.200 0.037 0.000 0.861 379 S HN 0.187 nan 8.310 nan 0.000 0.456 380 I N 0.401 120.805 120.570 -0.276 0.000 2.202 380 I HA -0.126 4.046 4.170 0.004 0.000 0.242 380 I C 2.187 178.012 176.117 -0.487 0.000 1.091 380 I CA 0.895 61.903 61.300 -0.487 0.000 1.368 380 I CB -0.280 37.331 38.000 -0.647 0.000 1.058 380 I HN 0.179 nan 8.210 nan 0.000 0.410 381 V N 1.202 120.911 119.914 -0.343 0.000 2.295 381 V HA -0.275 3.847 4.120 0.004 0.000 0.246 381 V C 2.218 178.175 176.094 -0.228 0.000 1.049 381 V CA 1.876 64.026 62.300 -0.251 0.000 1.024 381 V CB -0.326 31.514 31.823 0.029 0.000 0.648 381 V HN 0.313 nan 8.190 nan 0.000 0.447 382 I N -1.542 118.797 120.570 -0.384 0.000 2.193 382 I HA -0.182 3.991 4.170 0.004 0.000 0.240 382 I C 2.087 177.712 176.117 -0.820 0.000 1.084 382 I CA 1.648 62.508 61.300 -0.734 0.000 1.365 382 I CB -0.273 36.826 38.000 -1.502 0.000 1.064 382 I HN 0.392 nan 8.210 nan 0.000 0.410 383 W N 0.066 121.055 121.300 -0.519 0.000 2.998 383 W HA 0.378 5.040 4.660 0.004 0.000 0.336 383 W C 1.395 177.300 176.519 -1.022 0.000 1.112 383 W CA 0.545 57.416 57.345 -0.789 0.000 1.682 383 W CB -0.142 28.801 29.460 -0.861 0.000 1.065 383 W HN 0.335 nan 8.180 nan 0.000 0.570 384 G N 2.197 110.446 108.800 -0.920 0.000 2.153 384 G HA2 -0.310 3.653 3.960 0.004 0.000 0.252 384 G HA3 -0.310 3.653 3.960 0.004 0.000 0.252 384 G C 0.077 174.873 174.900 -0.174 0.000 0.994 384 G CA 0.861 45.549 45.100 -0.688 0.000 0.698 384 G HN 0.240 nan 8.290 nan 0.000 0.521 385 K N 0.337 120.642 120.400 -0.159 0.000 2.502 385 K HA 0.609 4.931 4.320 0.004 0.000 0.257 385 K C 0.484 177.010 176.600 -0.124 0.000 0.938 385 K CA -0.028 56.243 56.287 -0.028 0.000 0.819 385 K CB 1.408 33.948 32.500 0.067 0.000 1.333 385 K HN 0.298 nan 8.250 nan 0.000 0.434 386 T N 0.812 115.303 114.554 -0.105 0.000 2.904 386 T HA 0.499 4.852 4.350 0.004 0.000 0.290 386 T C -2.381 172.283 174.700 -0.060 0.000 1.018 386 T CA -1.324 60.697 62.100 -0.132 0.000 1.075 386 T CB 1.115 69.921 68.868 -0.104 0.000 0.986 386 T HN 0.329 nan 8.240 nan 0.000 0.523 387 P HA 0.480 nan 4.420 nan 0.000 0.284 387 P C -1.034 176.252 177.300 -0.023 0.000 1.287 387 P CA -1.028 61.980 63.100 -0.153 0.000 0.824 387 P CB 0.650 32.112 31.700 -0.396 0.000 1.180 388 K N 0.556 120.885 120.400 -0.118 0.000 2.334 388 K HA 0.398 4.720 4.320 0.004 0.000 0.265 388 K C -0.762 175.829 176.600 -0.016 0.000 1.039 388 K CA -0.387 55.891 56.287 -0.015 0.000 0.920 388 K CB 0.030 32.475 32.500 -0.091 0.000 1.160 388 K HN 0.277 nan 8.250 nan 0.000 0.451 389 F N 1.990 121.882 119.950 -0.097 0.000 2.389 389 F HA 0.248 4.778 4.527 0.004 0.000 0.337 389 F C 0.736 176.440 175.800 -0.159 0.000 1.112 389 F CA -0.360 57.574 58.000 -0.110 0.000 1.192 389 F CB 0.715 39.663 39.000 -0.087 0.000 1.185 389 F HN 0.118 nan 8.300 nan 0.000 0.552 390 K N 3.977 124.398 120.400 0.034 0.000 2.449 390 K HA 0.473 4.796 4.320 0.004 0.000 0.257 390 K C -1.279 175.293 176.600 -0.046 0.000 0.989 390 K CA -0.343 55.919 56.287 -0.041 0.000 0.916 390 K CB 1.083 33.587 32.500 0.006 0.000 1.136 390 K HN 0.465 nan 8.250 nan 0.000 0.439 391 L N 4.616 125.730 121.223 -0.181 0.000 2.295 391 L HA 0.410 4.753 4.340 0.004 0.000 0.285 391 L C -1.918 174.939 176.870 -0.022 0.000 1.035 391 L CA -2.133 52.599 54.840 -0.180 0.000 0.806 391 L CB 1.185 42.928 42.059 -0.528 0.000 1.214 391 L HN 0.361 nan 8.230 nan 0.000 0.426 392 P HA 0.294 nan 4.420 nan 0.000 0.231 392 P C -0.655 176.729 177.300 0.141 0.000 1.811 392 P CA 0.222 63.397 63.100 0.124 0.000 1.051 392 P CB 0.584 32.394 31.700 0.183 0.000 1.951 393 I N -0.307 120.339 120.570 0.126 0.000 2.842 393 I HA 0.197 4.369 4.170 0.004 0.000 0.296 393 I C -1.303 174.836 176.117 0.038 0.000 1.538 393 I CA -0.887 60.483 61.300 0.117 0.000 0.994 393 I CB 2.597 40.684 38.000 0.145 0.000 1.372 393 I HN -0.081 nan 8.210 nan 0.000 0.478 394 Q N 4.317 124.111 119.800 -0.010 0.000 2.314 394 Q HA 0.137 4.479 4.340 0.004 0.000 0.258 394 Q C 0.584 176.354 176.000 -0.383 0.000 0.954 394 Q CA -0.160 55.565 55.803 -0.132 0.000 0.890 394 Q CB 1.804 30.523 28.738 -0.033 0.000 1.210 394 Q HN 0.497 nan 8.270 nan 0.000 0.410 395 K N 2.606 122.557 120.400 -0.749 0.000 2.032 395 K HA -0.315 4.008 4.320 0.004 0.000 0.218 395 K C 1.171 177.496 176.600 -0.457 0.000 1.054 395 K CA 2.421 58.065 56.287 -1.072 0.000 0.941 395 K CB 0.117 32.205 32.500 -0.687 0.000 0.720 395 K HN 0.573 nan 8.250 nan 0.000 0.449 396 E N -0.445 119.653 120.200 -0.170 0.000 2.097 396 E HA -0.175 4.178 4.350 0.004 0.000 0.196 396 E C 2.059 178.662 176.600 0.005 0.000 1.000 396 E CA 2.087 58.499 56.400 0.020 0.000 0.804 396 E CB -0.469 29.316 29.700 0.143 0.000 0.740 396 E HN 0.411 nan 8.360 nan 0.000 0.454 397 T N 0.344 114.924 114.554 0.044 0.000 2.746 397 T HA -0.172 4.180 4.350 0.004 0.000 0.267 397 T C 1.282 176.100 174.700 0.198 0.000 1.039 397 T CA 1.160 63.367 62.100 0.179 0.000 1.142 397 T CB -0.374 68.630 68.868 0.227 0.000 0.866 397 T HN 0.404 nan 8.240 nan 0.000 0.444 398 W N 2.236 123.463 121.300 -0.123 0.000 2.378 398 W HA -0.121 4.541 4.660 0.003 0.000 0.313 398 W C 1.849 178.273 176.519 -0.159 0.000 1.197 398 W CA 1.075 58.336 57.345 -0.141 0.000 1.304 398 W CB -0.192 29.082 29.460 -0.310 0.000 1.148 398 W HN 0.187 nan 8.180 nan 0.000 0.494 399 E N 0.032 120.064 120.200 -0.281 0.000 2.187 399 E HA -0.203 4.149 4.350 0.004 0.000 0.199 399 E C 1.979 178.231 176.600 -0.580 0.000 1.004 399 E CA 2.257 58.256 56.400 -0.668 0.000 0.813 399 E CB -0.835 27.855 29.700 -1.684 0.000 0.736 399 E HN 0.283 nan 8.360 nan 0.000 0.468 400 T N -0.942 113.371 114.554 -0.401 0.000 2.851 400 T HA -0.095 4.258 4.350 0.004 0.000 0.262 400 T C 1.362 175.600 174.700 -0.770 0.000 1.043 400 T CA 1.117 62.911 62.100 -0.510 0.000 1.140 400 T CB -0.213 68.311 68.868 -0.574 0.000 0.872 400 T HN 0.325 nan 8.240 nan 0.000 0.446 401 W N 0.562 121.733 121.300 -0.215 0.000 2.993 401 W HA 0.262 4.924 4.660 0.003 0.000 0.290 401 W C 2.072 178.321 176.519 -0.450 0.000 1.203 401 W CA -1.157 56.019 57.345 -0.282 0.000 1.582 401 W CB -0.191 29.213 29.460 -0.093 0.000 1.033 401 W HN 0.303 nan 8.180 nan 0.000 0.594 402 W N 1.919 122.852 121.300 -0.612 0.000 2.318 402 W HA -0.273 4.389 4.660 0.004 0.000 0.313 402 W C 1.651 177.909 176.519 -0.435 0.000 1.221 402 W CA 2.549 59.400 57.345 -0.822 0.000 1.266 402 W CB -1.928 26.483 29.460 -1.749 0.000 1.150 402 W HN -0.035 nan 8.180 nan 0.000 0.496 403 T N -0.877 112.812 114.554 -1.442 0.000 2.946 403 T HA -0.209 4.144 4.350 0.004 0.000 0.271 403 T C 1.453 175.859 174.700 -0.491 0.000 1.104 403 T CA 1.645 63.028 62.100 -1.194 0.000 1.114 403 T CB -0.418 67.689 68.868 -1.268 0.000 0.867 403 T HN 0.133 nan 8.240 nan 0.000 0.513 404 E N 1.026 120.940 120.200 -0.477 0.000 2.106 404 E HA -0.042 4.311 4.350 0.004 0.000 0.192 404 E C 1.099 177.461 176.600 -0.396 0.000 0.984 404 E CA 1.171 57.293 56.400 -0.465 0.000 0.806 404 E CB -0.199 29.077 29.700 -0.706 0.000 0.750 404 E HN 0.869 nan 8.360 nan 0.000 0.458 405 Y N -2.113 118.232 120.300 0.074 0.000 2.481 405 Y HA 0.161 4.713 4.550 0.004 0.000 0.247 405 Y C 0.942 176.940 175.900 0.163 0.000 1.151 405 Y CA -0.929 57.232 58.100 0.102 0.000 1.238 405 Y CB 0.299 38.817 38.460 0.097 0.000 1.179 405 Y HN -0.011 nan 8.280 nan 0.000 0.524 406 W N 3.375 124.712 121.300 0.063 0.000 2.218 406 W HA 0.148 4.810 4.660 0.004 0.000 0.326 406 W C 0.041 176.578 176.519 0.031 0.000 1.276 406 W CA 0.542 57.945 57.345 0.097 0.000 1.210 406 W CB 1.047 30.558 29.460 0.085 0.000 1.143 406 W HN 0.260 nan 8.180 nan 0.000 0.563 407 Q N 2.996 122.657 119.800 -0.233 0.000 2.089 407 Q HA 0.174 4.517 4.340 0.004 0.000 0.227 407 Q C 0.455 176.119 176.000 -0.560 0.000 0.774 407 Q CA -0.224 55.403 55.803 -0.294 0.000 0.960 407 Q CB 1.239 29.779 28.738 -0.329 0.000 1.179 407 Q HN 0.413 nan 8.270 nan 0.000 0.460 408 A N 1.048 123.363 122.820 -0.843 0.000 2.366 408 A HA 0.210 4.533 4.320 0.004 0.000 0.249 408 A C 1.218 178.520 177.584 -0.470 0.000 1.084 408 A CA 0.448 51.909 52.037 -0.959 0.000 0.794 408 A CB 0.323 18.237 19.000 -1.810 0.000 1.034 408 A HN 0.277 nan 8.150 nan 0.000 0.491 409 T N -1.618 112.590 114.554 -0.577 0.000 3.065 409 T HA 0.122 4.475 4.350 0.004 0.000 0.252 409 T C 0.492 175.253 174.700 0.101 0.000 1.099 409 T CA 0.146 62.165 62.100 -0.135 0.000 1.063 409 T CB -0.287 68.545 68.868 -0.059 0.000 0.948 409 T HN 0.680 nan 8.240 nan 0.000 0.506 410 W N 0.415 121.987 121.300 0.453 0.000 2.594 410 W HA 0.760 5.423 4.660 0.004 0.000 0.365 410 W C -0.929 175.905 176.519 0.525 0.000 1.196 410 W CA -1.788 55.820 57.345 0.437 0.000 1.258 410 W CB 0.704 30.435 29.460 0.451 0.000 1.405 410 W HN -0.125 nan 8.180 nan 0.000 0.640 411 I N 2.963 123.961 120.570 0.714 0.000 2.531 411 I HA 0.148 4.320 4.170 0.004 0.000 0.283 411 I C -1.981 174.194 176.117 0.098 0.000 1.083 411 I CA -2.046 59.442 61.300 0.312 0.000 1.071 411 I CB 1.940 39.899 38.000 -0.069 0.000 1.210 411 I HN -0.068 nan 8.210 nan 0.000 0.450 412 P HA 0.174 nan 4.420 nan 0.000 0.275 412 P C -0.474 176.604 177.300 -0.370 0.000 1.270 412 P CA -0.135 62.960 63.100 -0.009 0.000 0.791 412 P CB 1.119 32.899 31.700 0.135 0.000 1.089 413 E N -1.010 119.054 120.200 -0.226 0.000 2.250 413 E HA 0.467 4.820 4.350 0.004 0.000 0.265 413 E C -0.958 175.514 176.600 -0.214 0.000 1.033 413 E CA -0.257 55.919 56.400 -0.373 0.000 0.888 413 E CB 0.683 30.280 29.700 -0.171 0.000 1.151 413 E HN 0.447 nan 8.360 nan 0.000 0.412 414 W N 0.333 121.494 121.300 -0.232 0.000 3.153 414 W HA 0.377 5.040 4.660 0.005 0.000 0.316 414 W C -1.438 174.728 176.519 -0.587 0.000 1.255 414 W CA -0.960 56.143 57.345 -0.404 0.000 1.192 414 W CB -0.178 28.913 29.460 -0.615 0.000 1.400 414 W HN 0.532 nan 8.180 nan 0.000 0.568 415 E N 0.466 120.427 120.200 -0.398 0.000 2.433 415 E HA 0.830 5.182 4.350 0.004 0.000 0.273 415 E C -1.796 174.277 176.600 -0.879 0.000 0.950 415 E CA -1.138 54.932 56.400 -0.551 0.000 0.796 415 E CB 2.591 32.188 29.700 -0.172 0.000 1.330 415 E HN 0.255 nan 8.360 nan 0.000 0.455 416 F N 0.565 120.480 119.950 -0.059 0.000 2.482 416 F HA 0.552 5.082 4.527 0.005 0.000 0.331 416 F C 0.102 175.884 175.800 -0.030 0.000 1.115 416 F CA -0.839 57.105 58.000 -0.095 0.000 0.955 416 F CB 2.010 40.938 39.000 -0.119 0.000 1.136 416 F HN 0.488 nan 8.300 nan 0.000 0.452 417 V N -0.624 119.363 119.914 0.121 0.000 3.145 417 V HA 0.645 4.768 4.120 0.004 0.000 0.311 417 V C -1.049 175.097 176.094 0.087 0.000 1.238 417 V CA -1.007 61.347 62.300 0.090 0.000 1.066 417 V CB 2.315 34.175 31.823 0.062 0.000 1.144 417 V HN 0.684 nan 8.190 nan 0.000 0.465 418 N N 0.925 119.668 118.700 0.071 0.000 2.696 418 N HA 0.328 5.071 4.740 0.004 0.000 0.246 418 N C -0.526 175.014 175.510 0.050 0.000 1.057 418 N CA -0.219 52.865 53.050 0.058 0.000 0.867 418 N CB 1.418 39.935 38.487 0.049 0.000 1.141 418 N HN 0.817 nan 8.380 nan 0.000 0.517 419 T N 2.904 117.489 114.554 0.053 0.000 2.871 419 T HA 0.105 4.458 4.350 0.004 0.000 0.296 419 T C -2.102 172.602 174.700 0.007 0.000 0.998 419 T CA -0.117 62.010 62.100 0.044 0.000 1.162 419 T CB 0.225 69.125 68.868 0.054 0.000 0.947 419 T HN 0.167 nan 8.240 nan 0.000 0.536 420 P HA 0.243 nan 4.420 nan 0.000 0.276 420 P C -1.943 175.281 177.300 -0.126 0.000 1.235 420 P CA -1.504 61.559 63.100 -0.061 0.000 0.772 420 P CB 0.675 32.342 31.700 -0.055 0.000 0.871 421 P HA -0.112 nan 4.420 nan 0.000 0.221 421 P C 1.044 178.149 177.300 -0.325 0.000 1.145 421 P CA 1.142 64.131 63.100 -0.184 0.000 0.795 421 P CB 0.030 31.641 31.700 -0.149 0.000 0.775 422 L N -1.692 119.253 121.223 -0.464 0.000 2.209 422 L HA -0.052 4.290 4.340 0.004 0.000 0.207 422 L C 2.363 178.539 176.870 -1.156 0.000 1.094 422 L CA 0.778 55.061 54.840 -0.928 0.000 0.790 422 L CB -0.783 40.652 42.059 -1.041 0.000 0.932 422 L HN -0.104 nan 8.230 nan 0.000 0.447 423 V N 0.303 119.867 119.914 -0.584 0.000 2.453 423 V HA -0.266 3.857 4.120 0.004 0.000 0.247 423 V C 2.639 178.674 176.094 -0.099 0.000 1.048 423 V CA 1.823 63.963 62.300 -0.267 0.000 1.049 423 V CB -0.219 31.624 31.823 0.035 0.000 0.672 423 V HN 0.435 nan 8.190 nan 0.000 0.457 424 K N -0.174 120.164 120.400 -0.104 0.000 2.009 424 K HA -0.225 4.098 4.320 0.004 0.000 0.210 424 K C 2.281 178.842 176.600 -0.065 0.000 1.049 424 K CA 2.353 58.629 56.287 -0.018 0.000 0.929 424 K CB -0.493 31.967 32.500 -0.066 0.000 0.714 424 K HN 0.539 nan 8.250 nan 0.000 0.440 425 L N 0.372 121.455 121.223 -0.234 0.000 2.043 425 L HA -0.188 4.155 4.340 0.004 0.000 0.212 425 L C 1.639 178.426 176.870 -0.139 0.000 1.075 425 L CA 1.379 56.072 54.840 -0.245 0.000 0.752 425 L CB -0.285 41.510 42.059 -0.440 0.000 0.891 425 L HN 0.392 nan 8.230 nan 0.000 0.432 426 W N -0.738 120.330 121.300 -0.386 0.000 3.204 426 W HA 0.100 4.763 4.660 0.006 0.000 0.249 426 W C -0.100 176.030 176.519 -0.649 0.000 1.322 426 W CA -0.386 56.551 57.345 -0.679 0.000 1.593 426 W CB -1.032 27.526 29.460 -1.503 0.000 1.122 426 W HN 0.101 nan 8.180 nan 0.000 0.710 427 Y N -0.072 120.256 120.300 0.047 0.000 2.570 427 Y HA 0.408 4.960 4.550 0.004 0.000 0.345 427 Y C 0.799 176.730 175.900 0.051 0.000 1.014 427 Y CA -1.556 56.592 58.100 0.080 0.000 1.063 427 Y CB 0.808 39.313 38.460 0.075 0.000 1.272 427 Y HN -0.111 nan 8.280 nan 0.000 0.477 428 Q N 0.000 119.951 119.800 0.251 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 428 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481