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 2wni_1_B DATA FIRST_RESID 13 DATA SEQUENCE DWQLEKVVEL SRAGIRPPTA GNREAIEAAT GRPWTEWTTH DGELTGHGYA DATA SEQUENCE AVVNKGREEG QHYRQLGLLQ AGcPTAESIY VRASPLQRTR ATAQALVDGA DATA SEQUENCE FPGcGVAIHY ANGDADPLFQ TDKFAATQTD PARQLAAVKE KAGDLAQRRQ DATA SEQUENCE ALAPTIQLLK QAVcQADKPc PIFDTPWRVE QSKSGKTTIS GLSVMANMVE DATA SEQUENCE TLRLGWSENL PLSQLAWGKI AQASQITALL PLLTENYDLS NDVLYTAQKR DATA SEQUENCE GSVLLNAMLD GVKPEASPNV RWLLLVAHDT NIAMVRTLMN FSWQLPGYSR DATA SEQUENCE GNIPPGSSLV LERWRDAKSG ERYLRVYFQA QGLDDLRRLQ TPDAQHPMLR DATA SEQUENCE QEWRQPGcRQ TDVGTLcPFQ AAITALGQRI DRPSAPAVAM VLPK 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 175.970 176.300 -0.550 0.000 2.045 13 D CA 0.000 53.814 54.000 -0.309 0.000 0.868 13 D CB 0.000 40.695 40.800 -0.174 0.000 0.688 14 W N 2.924 124.276 121.300 0.087 0.000 2.819 14 W HA 0.512 5.174 4.660 0.003 0.000 0.337 14 W C -0.386 176.358 176.519 0.375 0.000 1.077 14 W CA -0.851 56.619 57.345 0.208 0.000 1.226 14 W CB 1.585 31.087 29.460 0.069 0.000 1.419 14 W HN 0.178 nan 8.180 nan 0.000 0.502 15 Q N 2.340 122.519 119.800 0.632 0.000 2.330 15 Q HA 0.626 4.967 4.340 0.003 0.000 0.269 15 Q C -1.284 174.833 176.000 0.195 0.000 1.022 15 Q CA -1.212 54.797 55.803 0.343 0.000 0.796 15 Q CB 2.446 31.281 28.738 0.162 0.000 1.271 15 Q HN 0.533 nan 8.270 nan 0.000 0.450 16 L N 2.389 123.408 121.223 -0.341 0.000 2.319 16 L HA 0.176 4.518 4.340 0.003 0.000 0.280 16 L C 0.472 177.066 176.870 -0.460 0.000 1.099 16 L CA 0.792 55.041 54.840 -0.984 0.000 0.828 16 L CB 0.685 41.986 42.059 -1.263 0.000 1.150 16 L HN 0.838 nan 8.230 nan 0.000 0.442 17 E N 2.629 122.606 120.200 -0.373 0.000 2.290 17 E HA 0.094 4.446 4.350 0.003 0.000 0.197 17 E C -0.321 176.159 176.600 -0.200 0.000 0.948 17 E CA 0.131 56.409 56.400 -0.202 0.000 0.895 17 E CB 0.642 30.271 29.700 -0.117 0.000 0.865 17 E HN 0.371 nan 8.360 nan 0.000 0.486 18 K N 0.540 120.788 120.400 -0.254 0.000 2.579 18 K HA 0.210 4.532 4.320 0.003 0.000 0.257 18 K C -1.909 174.569 176.600 -0.203 0.000 0.950 18 K CA -0.225 55.960 56.287 -0.170 0.000 0.862 18 K CB 1.673 34.131 32.500 -0.071 0.000 1.317 18 K HN -0.173 nan 8.250 nan 0.000 0.436 19 V N 4.207 123.992 119.914 -0.215 0.000 2.435 19 V HA 0.620 4.742 4.120 0.003 0.000 0.290 19 V C -0.599 175.542 176.094 0.078 0.000 1.030 19 V CA -0.863 61.324 62.300 -0.188 0.000 0.881 19 V CB 1.733 33.194 31.823 -0.602 0.000 0.983 19 V HN 0.526 nan 8.190 nan 0.000 0.445 20 V N 4.475 124.443 119.914 0.091 0.000 2.487 20 V HA 0.559 4.681 4.120 0.003 0.000 0.298 20 V C -0.314 175.868 176.094 0.148 0.000 1.028 20 V CA -0.488 61.904 62.300 0.154 0.000 0.860 20 V CB 1.756 33.638 31.823 0.099 0.000 0.991 20 V HN 0.990 nan 8.190 nan 0.000 0.427 21 E N 3.844 124.177 120.200 0.221 0.000 2.292 21 E HA 0.654 5.006 4.350 0.003 0.000 0.272 21 E C -2.004 174.693 176.600 0.160 0.000 0.881 21 E CA -0.842 55.675 56.400 0.195 0.000 0.754 21 E CB 2.351 32.263 29.700 0.353 0.000 1.201 21 E HN 0.542 nan 8.360 nan 0.000 0.425 22 L N 3.483 124.778 121.223 0.119 0.000 2.343 22 L HA 0.523 4.864 4.340 0.003 0.000 0.278 22 L C -1.134 175.779 176.870 0.071 0.000 0.996 22 L CA -0.132 54.772 54.840 0.107 0.000 0.831 22 L CB 1.589 43.730 42.059 0.136 0.000 1.232 22 L HN 0.445 nan 8.230 nan 0.000 0.413 23 S N 4.826 120.537 115.700 0.018 0.000 2.593 23 S HA 0.648 5.120 4.470 0.003 0.000 0.297 23 S C -0.237 174.335 174.600 -0.046 0.000 1.112 23 S CA -0.758 57.437 58.200 -0.009 0.000 1.043 23 S CB 1.152 64.336 63.200 -0.026 0.000 1.054 23 S HN 0.795 nan 8.310 nan 0.000 0.516 24 R N 1.566 122.053 120.500 -0.022 0.000 2.528 24 R HA 0.623 4.964 4.340 0.003 0.000 0.271 24 R C 0.353 176.607 176.300 -0.076 0.000 1.056 24 R CA -0.296 55.781 56.100 -0.038 0.000 1.117 24 R CB 0.617 30.937 30.300 0.033 0.000 1.085 24 R HN 0.808 nan 8.270 nan 0.000 0.530 25 A N 1.645 124.403 122.820 -0.104 0.000 2.536 25 A HA 0.264 4.586 4.320 0.003 0.000 0.234 25 A C 0.536 178.109 177.584 -0.020 0.000 1.076 25 A CA 0.431 52.421 52.037 -0.078 0.000 0.769 25 A CB -0.107 18.858 19.000 -0.057 0.000 1.020 25 A HN 0.869 nan 8.150 nan 0.000 0.508 26 G N -0.801 107.992 108.800 -0.011 0.000 2.535 26 G HA2 0.468 4.429 3.960 0.003 0.000 0.282 26 G HA3 0.468 4.429 3.960 0.003 0.000 0.282 26 G C 0.027 174.971 174.900 0.074 0.000 1.350 26 G CA -0.924 44.191 45.100 0.026 0.000 1.039 26 G HN 0.757 nan 8.290 nan 0.000 0.509 27 I N 0.702 121.348 120.570 0.127 0.000 2.598 27 I HA 0.186 4.357 4.170 0.003 0.000 0.284 27 I C 0.969 177.174 176.117 0.146 0.000 1.140 27 I CA 0.175 61.578 61.300 0.173 0.000 1.420 27 I CB 0.456 38.611 38.000 0.258 0.000 1.387 27 I HN 0.537 nan 8.210 nan 0.000 0.553 28 R N 6.429 126.973 120.500 0.074 0.000 2.902 28 R HA 0.745 5.087 4.340 0.003 0.000 0.258 28 R C -2.952 173.144 176.300 -0.339 0.000 1.071 28 R CA -2.019 54.053 56.100 -0.047 0.000 1.024 28 R CB 0.624 30.888 30.300 -0.059 0.000 1.184 28 R HN 0.148 nan 8.270 nan 0.000 0.492 29 P HA 0.186 nan 4.420 nan 0.000 0.286 29 P C -2.479 174.373 177.300 -0.747 0.000 1.293 29 P CA -1.387 60.715 63.100 -1.664 0.000 0.770 29 P CB -0.289 30.461 31.700 -1.583 0.000 1.206 30 P HA -0.019 nan 4.420 nan 0.000 0.268 30 P C -0.006 177.149 177.300 -0.241 0.000 1.208 30 P CA 0.397 63.321 63.100 -0.294 0.000 0.777 30 P CB -0.189 31.369 31.700 -0.237 0.000 0.875 31 T N -1.619 112.838 114.554 -0.162 0.000 2.766 31 T HA 0.280 4.631 4.350 0.003 0.000 0.295 31 T C 1.587 176.217 174.700 -0.117 0.000 1.024 31 T CA 0.092 62.117 62.100 -0.126 0.000 1.018 31 T CB 0.144 68.952 68.868 -0.099 0.000 1.002 31 T HN 0.417 nan 8.240 nan 0.000 0.532 32 A N 1.246 124.012 122.820 -0.090 0.000 1.902 32 A HA 0.146 4.468 4.320 0.003 0.000 0.217 32 A C 2.531 180.070 177.584 -0.076 0.000 1.181 32 A CA 1.881 53.874 52.037 -0.073 0.000 0.623 32 A CB -1.793 17.174 19.000 -0.054 0.000 0.818 32 A HN 1.132 nan 8.150 nan 0.000 0.443 33 G N 0.101 108.854 108.800 -0.078 0.000 2.514 33 G HA2 -0.368 3.593 3.960 0.003 0.000 0.217 33 G HA3 -0.368 3.593 3.960 0.003 0.000 0.217 33 G C 1.424 176.261 174.900 -0.104 0.000 1.198 33 G CA 1.268 46.319 45.100 -0.083 0.000 0.780 33 G HN 0.726 nan 8.290 nan 0.000 0.565 34 N N -0.037 118.591 118.700 -0.120 0.000 2.060 34 N HA -0.188 4.554 4.740 0.003 0.000 0.195 34 N C 2.280 177.671 175.510 -0.198 0.000 1.028 34 N CA 1.197 54.154 53.050 -0.156 0.000 0.861 34 N CB -0.199 38.192 38.487 -0.159 0.000 1.029 34 N HN 0.302 nan 8.380 nan 0.000 0.428 35 R N 1.408 121.804 120.500 -0.173 0.000 2.070 35 R HA -0.176 4.166 4.340 0.003 0.000 0.233 35 R C 2.053 178.269 176.300 -0.140 0.000 1.137 35 R CA 1.486 57.481 56.100 -0.176 0.000 0.945 35 R CB -0.108 30.132 30.300 -0.099 0.000 0.845 35 R HN 0.091 nan 8.270 nan 0.000 0.430 36 E N 0.349 120.493 120.200 -0.093 0.000 2.065 36 E HA -0.207 4.145 4.350 0.003 0.000 0.201 36 E C 1.686 178.237 176.600 -0.082 0.000 1.016 36 E CA 2.170 58.531 56.400 -0.066 0.000 0.818 36 E CB -0.294 29.376 29.700 -0.049 0.000 0.749 36 E HN 0.489 nan 8.360 nan 0.000 0.453 37 A N 0.714 123.468 122.820 -0.110 0.000 1.929 37 A HA -0.059 4.262 4.320 0.003 0.000 0.216 37 A C 2.340 179.839 177.584 -0.141 0.000 1.176 37 A CA 1.369 53.341 52.037 -0.109 0.000 0.628 37 A CB -0.857 18.075 19.000 -0.113 0.000 0.816 37 A HN 0.522 nan 8.150 nan 0.000 0.444 38 I N -2.451 117.969 120.570 -0.250 0.000 2.439 38 I HA -0.135 4.037 4.170 0.003 0.000 0.251 38 I C 1.700 177.700 176.117 -0.195 0.000 1.139 38 I CA 1.924 63.016 61.300 -0.347 0.000 1.438 38 I CB -0.630 36.886 38.000 -0.807 0.000 1.085 38 I HN 0.311 nan 8.210 nan 0.000 0.427 39 E N 1.976 122.088 120.200 -0.146 0.000 2.106 39 E HA -0.093 4.259 4.350 0.003 0.000 0.192 39 E C 2.439 179.104 176.600 0.107 0.000 0.984 39 E CA 1.220 57.676 56.400 0.093 0.000 0.806 39 E CB -0.101 29.671 29.700 0.119 0.000 0.750 39 E HN 0.688 nan 8.360 nan 0.000 0.458 40 A N 1.761 124.604 122.820 0.037 0.000 1.855 40 A HA -0.061 4.261 4.320 0.003 0.000 0.215 40 A C 2.453 180.070 177.584 0.054 0.000 1.191 40 A CA 1.551 53.610 52.037 0.037 0.000 0.613 40 A CB -0.745 18.256 19.000 0.003 0.000 0.829 40 A HN 0.276 nan 8.150 nan 0.000 0.442 41 A N -0.529 122.313 122.820 0.036 0.000 1.978 41 A HA -0.104 4.217 4.320 0.003 0.000 0.220 41 A C 2.171 179.841 177.584 0.144 0.000 1.170 41 A CA 2.503 54.565 52.037 0.043 0.000 0.636 41 A CB -1.012 17.973 19.000 -0.024 0.000 0.810 41 A HN 0.851 nan 8.150 nan 0.000 0.448 42 T N -5.182 109.508 114.554 0.225 0.000 3.044 42 T HA 0.427 4.779 4.350 0.003 0.000 0.260 42 T C 1.248 176.055 174.700 0.178 0.000 1.019 42 T CA 0.966 63.241 62.100 0.292 0.000 0.921 42 T CB 0.110 69.275 68.868 0.495 0.000 1.053 42 T HN 1.657 nan 8.240 nan 0.000 0.533 43 G N 2.885 111.773 108.800 0.147 0.000 2.283 43 G HA2 -0.297 3.665 3.960 0.003 0.000 0.280 43 G HA3 -0.297 3.665 3.960 0.003 0.000 0.280 43 G C -0.016 174.939 174.900 0.092 0.000 1.029 43 G CA 0.475 45.634 45.100 0.098 0.000 0.840 43 G HN 1.055 nan 8.290 nan 0.000 0.505 44 R N -1.319 119.280 120.500 0.165 0.000 2.643 44 R HA 0.660 5.002 4.340 0.003 0.000 0.269 44 R C -3.244 173.262 176.300 0.343 0.000 1.037 44 R CA -1.963 54.228 56.100 0.151 0.000 0.894 44 R CB 1.857 32.131 30.300 -0.044 0.000 1.238 44 R HN 0.041 nan 8.270 nan 0.000 0.459 45 P HA 0.125 nan 4.420 nan 0.000 0.274 45 P C -1.096 176.617 177.300 0.689 0.000 1.231 45 P CA -0.192 63.163 63.100 0.425 0.000 0.790 45 P CB 0.445 32.312 31.700 0.278 0.000 0.951 46 W N 0.024 121.511 121.300 0.311 0.000 2.509 46 W HA 0.295 4.956 4.660 0.002 0.000 0.351 46 W C 0.385 177.007 176.519 0.172 0.000 1.107 46 W CA -0.434 57.083 57.345 0.287 0.000 1.264 46 W CB -0.156 29.444 29.460 0.232 0.000 1.312 46 W HN 0.154 nan 8.180 nan 0.000 0.608 47 T N 3.176 117.882 114.554 0.254 0.000 2.891 47 T HA -0.044 4.308 4.350 0.003 0.000 0.296 47 T C -0.042 174.882 174.700 0.374 0.000 1.025 47 T CA 0.070 62.286 62.100 0.194 0.000 1.149 47 T CB 0.095 68.975 68.868 0.019 0.000 1.007 47 T HN 0.062 nan 8.240 nan 0.000 0.528 48 E N 2.655 123.019 120.200 0.273 0.000 2.194 48 E HA 0.124 4.476 4.350 0.003 0.000 0.284 48 E C -0.186 176.625 176.600 0.351 0.000 1.035 48 E CA -0.273 56.295 56.400 0.280 0.000 0.836 48 E CB 0.570 30.366 29.700 0.160 0.000 1.070 48 E HN 0.509 nan 8.360 nan 0.000 0.401 49 W N 1.085 122.381 121.300 -0.007 0.000 2.030 49 W HA 0.144 4.805 4.660 0.002 0.000 0.371 49 W C 1.884 178.365 176.519 -0.064 0.000 1.456 49 W CA -0.725 56.600 57.345 -0.033 0.000 1.570 49 W CB -0.512 28.933 29.460 -0.025 0.000 1.249 49 W HN 0.319 nan 8.180 nan 0.000 0.677 50 T N 0.239 114.906 114.554 0.189 0.000 2.995 50 T HA -0.027 4.325 4.350 0.003 0.000 0.269 50 T C 0.421 175.107 174.700 -0.023 0.000 1.091 50 T CA 1.110 63.238 62.100 0.045 0.000 1.128 50 T CB -0.217 68.669 68.868 0.030 0.000 0.891 50 T HN 0.195 nan 8.240 nan 0.000 0.492 51 T N 2.017 116.607 114.554 0.060 0.000 2.829 51 T HA 0.306 4.658 4.350 0.003 0.000 0.282 51 T C -0.382 174.263 174.700 -0.092 0.000 0.990 51 T CA -0.695 61.389 62.100 -0.026 0.000 1.028 51 T CB 0.778 69.699 68.868 0.088 0.000 0.951 51 T HN 0.228 nan 8.240 nan 0.000 0.460 52 H N 2.071 121.151 119.070 0.016 0.000 2.948 52 H HA 0.007 4.564 4.556 0.002 0.000 0.351 52 H C 0.146 175.426 175.328 -0.080 0.000 1.079 52 H CA 0.097 56.132 56.048 -0.021 0.000 1.407 52 H CB 0.441 30.192 29.762 -0.017 0.000 1.373 52 H HN 0.555 nan 8.280 nan 0.000 0.605 53 D N 0.908 121.322 120.400 0.023 0.000 2.583 53 D HA 0.047 4.689 4.640 0.003 0.000 0.232 53 D C 1.535 177.789 176.300 -0.077 0.000 1.128 53 D CA 1.670 55.608 54.000 -0.103 0.000 0.859 53 D CB 0.432 41.184 40.800 -0.080 0.000 1.169 53 D HN 0.832 nan 8.370 nan 0.000 0.481 54 G N 2.374 111.096 108.800 -0.129 0.000 2.225 54 G HA2 -0.284 3.677 3.960 0.003 0.000 0.254 54 G HA3 -0.284 3.677 3.960 0.003 0.000 0.254 54 G C 0.362 175.238 174.900 -0.039 0.000 0.988 54 G CA 0.235 45.288 45.100 -0.079 0.000 0.625 54 G HN 0.546 nan 8.290 nan 0.000 0.527 55 E N -0.496 119.691 120.200 -0.021 0.000 2.254 55 E HA 0.620 4.972 4.350 0.003 0.000 0.261 55 E C -0.182 176.433 176.600 0.024 0.000 1.051 55 E CA -1.008 55.403 56.400 0.018 0.000 0.902 55 E CB 1.637 31.374 29.700 0.062 0.000 1.168 55 E HN 0.234 nan 8.360 nan 0.000 0.423 56 L N 1.528 122.784 121.223 0.055 0.000 2.331 56 L HA 0.146 4.487 4.340 0.003 0.000 0.278 56 L C 0.153 177.096 176.870 0.122 0.000 1.106 56 L CA 0.122 55.015 54.840 0.088 0.000 0.824 56 L CB 0.791 42.913 42.059 0.105 0.000 1.142 56 L HN 0.587 nan 8.230 nan 0.000 0.443 57 T N 1.467 116.116 114.554 0.159 0.000 2.828 57 T HA 0.365 4.716 4.350 0.003 0.000 0.290 57 T C 1.294 176.106 174.700 0.187 0.000 1.019 57 T CA -0.193 62.022 62.100 0.192 0.000 1.031 57 T CB 1.123 70.168 68.868 0.295 0.000 1.001 57 T HN 0.737 nan 8.240 nan 0.000 0.531 58 G N -0.209 108.677 108.800 0.143 0.000 2.446 58 G HA2 -0.272 3.690 3.960 0.003 0.000 0.217 58 G HA3 -0.272 3.690 3.960 0.003 0.000 0.217 58 G C 1.317 176.307 174.900 0.149 0.000 1.168 58 G CA 1.196 46.358 45.100 0.103 0.000 0.771 58 G HN 1.038 nan 8.290 nan 0.000 0.551 59 H N 0.493 119.610 119.070 0.077 0.000 2.352 59 H HA -0.033 4.524 4.556 0.003 0.000 0.299 59 H C 2.704 178.089 175.328 0.095 0.000 1.097 59 H CA 2.114 58.200 56.048 0.063 0.000 1.311 59 H CB -0.415 29.364 29.762 0.029 0.000 1.377 59 H HN 0.271 nan 8.280 nan 0.000 0.504 60 G N -1.062 107.897 108.800 0.265 0.000 2.418 60 G HA2 -0.331 3.631 3.960 0.003 0.000 0.217 60 G HA3 -0.331 3.631 3.960 0.003 0.000 0.217 60 G C 1.565 176.537 174.900 0.121 0.000 1.158 60 G CA 0.844 46.061 45.100 0.195 0.000 0.771 60 G HN 0.528 nan 8.290 nan 0.000 0.545 61 Y N 1.909 122.219 120.300 0.016 0.000 2.200 61 Y HA 0.050 4.602 4.550 0.003 0.000 0.290 61 Y C 2.924 178.798 175.900 -0.044 0.000 1.137 61 Y CA 1.206 59.300 58.100 -0.011 0.000 1.163 61 Y CB -0.283 38.174 38.460 -0.005 0.000 0.988 61 Y HN 0.244 nan 8.280 nan 0.000 0.518 62 A N 0.103 123.029 122.820 0.177 0.000 1.933 62 A HA -0.100 4.221 4.320 0.003 0.000 0.218 62 A C 2.397 179.943 177.584 -0.062 0.000 1.175 62 A CA 1.733 53.801 52.037 0.051 0.000 0.628 62 A CB -1.373 17.590 19.000 -0.061 0.000 0.814 62 A HN 0.551 nan 8.150 nan 0.000 0.444 63 A N -0.487 122.268 122.820 -0.108 0.000 1.873 63 A HA 0.011 4.332 4.320 0.003 0.000 0.215 63 A C 2.203 179.738 177.584 -0.080 0.000 1.186 63 A CA 1.732 53.710 52.037 -0.098 0.000 0.616 63 A CB -0.938 18.024 19.000 -0.063 0.000 0.823 63 A HN 0.401 nan 8.150 nan 0.000 0.442 64 V N -0.213 119.640 119.914 -0.102 0.000 2.407 64 V HA -0.241 3.881 4.120 0.003 0.000 0.248 64 V C 2.562 178.559 176.094 -0.161 0.000 1.055 64 V CA 1.902 64.114 62.300 -0.145 0.000 1.049 64 V CB -0.905 30.787 31.823 -0.218 0.000 0.662 64 V HN 0.367 nan 8.190 nan 0.000 0.455 65 V N 0.818 120.623 119.914 -0.182 0.000 2.252 65 V HA -0.310 3.812 4.120 0.003 0.000 0.249 65 V C 2.402 178.453 176.094 -0.072 0.000 1.056 65 V CA 2.413 64.645 62.300 -0.113 0.000 1.022 65 V CB -0.917 30.890 31.823 -0.026 0.000 0.641 65 V HN 0.584 nan 8.190 nan 0.000 0.445 66 N N 0.190 118.851 118.700 -0.065 0.000 2.061 66 N HA -0.221 4.521 4.740 0.003 0.000 0.193 66 N C 1.868 177.340 175.510 -0.062 0.000 1.030 66 N CA 1.726 54.741 53.050 -0.058 0.000 0.856 66 N CB -0.455 37.995 38.487 -0.061 0.000 1.023 66 N HN 0.510 nan 8.380 nan 0.000 0.424 67 K N 0.673 121.033 120.400 -0.067 0.000 2.057 67 K HA -0.076 4.246 4.320 0.003 0.000 0.207 67 K C 1.967 178.533 176.600 -0.057 0.000 1.049 67 K CA 1.468 57.714 56.287 -0.068 0.000 0.931 67 K CB -0.401 32.060 32.500 -0.066 0.000 0.714 67 K HN 0.198 nan 8.250 nan 0.000 0.440 68 G N 1.163 109.936 108.800 -0.046 0.000 2.422 68 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 68 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 68 G C 1.600 176.471 174.900 -0.049 0.000 1.140 68 G CA 0.499 45.593 45.100 -0.011 0.000 0.775 68 G HN 0.318 nan 8.290 nan 0.000 0.545 69 R N 0.543 121.007 120.500 -0.059 0.000 2.080 69 R HA -0.134 4.207 4.340 0.003 0.000 0.236 69 R C 2.482 178.737 176.300 -0.075 0.000 1.137 69 R CA 1.982 58.044 56.100 -0.063 0.000 0.943 69 R CB -0.283 29.991 30.300 -0.043 0.000 0.846 69 R HN 0.407 nan 8.270 nan 0.000 0.431 70 E N 0.587 120.740 120.200 -0.079 0.000 2.106 70 E HA -0.206 4.146 4.350 0.003 0.000 0.192 70 E C 1.742 178.260 176.600 -0.137 0.000 0.984 70 E CA 1.719 58.062 56.400 -0.095 0.000 0.806 70 E CB -0.122 29.516 29.700 -0.103 0.000 0.750 70 E HN 0.449 nan 8.360 nan 0.000 0.458 71 E N -0.573 119.530 120.200 -0.161 0.000 2.072 71 E HA -0.128 4.224 4.350 0.003 0.000 0.191 71 E C 2.004 178.436 176.600 -0.279 0.000 0.985 71 E CA 1.050 57.285 56.400 -0.276 0.000 0.801 71 E CB -0.467 29.132 29.700 -0.170 0.000 0.750 71 E HN 0.451 nan 8.360 nan 0.000 0.452 72 G N 0.540 109.246 108.800 -0.158 0.000 2.440 72 G HA2 -0.312 3.649 3.960 0.003 0.000 0.218 72 G HA3 -0.312 3.649 3.960 0.003 0.000 0.218 72 G C 1.434 176.276 174.900 -0.097 0.000 1.154 72 G CA 0.838 45.835 45.100 -0.172 0.000 0.767 72 G HN 0.271 nan 8.290 nan 0.000 0.552 73 Q N -0.953 118.800 119.800 -0.079 0.000 2.079 73 Q HA -0.083 4.259 4.340 0.003 0.000 0.200 73 Q C 2.282 178.268 176.000 -0.023 0.000 0.974 73 Q CA 1.319 57.102 55.803 -0.034 0.000 0.840 73 Q CB -0.208 28.516 28.738 -0.023 0.000 0.898 73 Q HN 0.713 nan 8.270 nan 0.000 0.430 74 H N -0.596 118.360 119.070 -0.190 0.000 2.319 74 H HA -0.181 4.377 4.556 0.003 0.000 0.299 74 H C 1.162 176.396 175.328 -0.155 0.000 1.092 74 H CA 1.806 57.716 56.048 -0.231 0.000 1.302 74 H CB -0.030 29.474 29.762 -0.430 0.000 1.373 74 H HN 0.241 nan 8.280 nan 0.000 0.497 75 Y N 0.146 120.330 120.300 -0.193 0.000 2.475 75 Y HA 0.102 4.654 4.550 0.003 0.000 0.289 75 Y C 2.576 178.380 175.900 -0.159 0.000 1.121 75 Y CA 0.518 58.452 58.100 -0.278 0.000 1.257 75 Y CB -0.144 38.115 38.460 -0.335 0.000 1.026 75 Y HN 0.163 nan 8.280 nan 0.000 0.555 76 R N -0.312 120.224 120.500 0.060 0.000 2.062 76 R HA -0.161 4.180 4.340 0.003 0.000 0.229 76 R C 2.272 178.583 176.300 0.018 0.000 1.128 76 R CA 1.177 57.309 56.100 0.055 0.000 0.960 76 R CB -0.287 30.051 30.300 0.063 0.000 0.855 76 R HN 0.265 nan 8.270 nan 0.000 0.432 77 Q N 0.996 120.789 119.800 -0.012 0.000 2.170 77 Q HA -0.131 4.211 4.340 0.003 0.000 0.203 77 Q C 1.608 177.597 176.000 -0.019 0.000 0.976 77 Q CA 1.302 57.097 55.803 -0.014 0.000 0.858 77 Q CB 0.111 28.839 28.738 -0.017 0.000 0.907 77 Q HN 0.381 nan 8.270 nan 0.000 0.433 78 L N -0.644 120.545 121.223 -0.056 0.000 2.612 78 L HA 0.118 4.460 4.340 0.003 0.000 0.230 78 L C 1.212 178.079 176.870 -0.006 0.000 1.140 78 L CA 0.473 55.301 54.840 -0.020 0.000 0.896 78 L CB -0.070 41.954 42.059 -0.058 0.000 1.065 78 L HN 0.412 nan 8.230 nan 0.000 0.447 79 G N 0.495 109.294 108.800 -0.001 0.000 2.168 79 G HA2 -0.354 3.607 3.960 0.003 0.000 0.263 79 G HA3 -0.354 3.607 3.960 0.003 0.000 0.263 79 G C 0.790 175.676 174.900 -0.024 0.000 0.977 79 G CA 0.701 45.802 45.100 0.002 0.000 0.659 79 G HN 0.351 nan 8.290 nan 0.000 0.533 80 L N -0.464 120.723 121.223 -0.061 0.000 2.131 80 L HA 0.512 4.853 4.340 0.003 0.000 0.206 80 L C 1.229 178.085 176.870 -0.023 0.000 1.087 80 L CA 1.291 56.063 54.840 -0.114 0.000 0.767 80 L CB 0.049 41.944 42.059 -0.274 0.000 0.917 80 L HN 0.336 nan 8.230 nan 0.000 0.441 81 L N 0.132 121.385 121.223 0.051 0.000 2.334 81 L HA 0.396 4.738 4.340 0.003 0.000 0.273 81 L C 0.018 176.961 176.870 0.122 0.000 1.013 81 L CA -0.900 54.028 54.840 0.146 0.000 0.816 81 L CB 1.312 43.540 42.059 0.281 0.000 1.278 81 L HN 0.008 nan 8.230 nan 0.000 0.431 82 Q N 1.099 120.973 119.800 0.123 0.000 2.396 82 Q HA 0.405 4.747 4.340 0.003 0.000 0.221 82 Q C -0.010 176.060 176.000 0.117 0.000 1.025 82 Q CA -0.376 55.483 55.803 0.094 0.000 0.946 82 Q CB 1.267 30.046 28.738 0.068 0.000 1.224 82 Q HN 0.722 nan 8.270 nan 0.000 0.539 83 A N 0.148 123.022 122.820 0.089 0.000 2.507 83 A HA 0.448 4.770 4.320 0.003 0.000 0.235 83 A C 0.899 178.550 177.584 0.110 0.000 1.070 83 A CA 0.882 52.977 52.037 0.096 0.000 0.768 83 A CB -0.592 18.448 19.000 0.067 0.000 1.011 83 A HN 0.874 nan 8.150 nan 0.000 0.502 84 G N -0.428 108.450 108.800 0.130 0.000 2.512 84 G HA2 -0.169 3.793 3.960 0.003 0.000 0.254 84 G HA3 -0.169 3.793 3.960 0.003 0.000 0.254 84 G C 0.308 175.304 174.900 0.160 0.000 1.199 84 G CA -0.156 45.018 45.100 0.124 0.000 0.941 84 G HN 1.571 nan 8.290 nan 0.000 0.569 85 c N 3.710 122.361 118.600 0.084 0.000 2.536 85 c HA 0.609 5.180 4.570 0.003 0.000 0.396 85 c C -1.014 173.026 174.090 -0.084 0.000 1.279 85 c CA -0.341 55.997 56.329 0.014 0.000 2.148 85 c CB 0.569 43.073 42.510 -0.011 0.000 2.584 85 c HN 0.714 nan 8.230 nan 0.000 0.579 86 P HA 0.240 nan 4.420 nan 0.000 0.274 86 P C 0.039 177.230 177.300 -0.182 0.000 1.231 86 P CA 0.179 63.073 63.100 -0.343 0.000 0.790 86 P CB 0.532 31.766 31.700 -0.777 0.000 0.951 87 T N -1.960 112.535 114.554 -0.098 0.000 2.902 87 T HA 0.508 4.860 4.350 0.003 0.000 0.287 87 T C 1.268 175.939 174.700 -0.047 0.000 1.048 87 T CA 0.029 62.095 62.100 -0.058 0.000 0.941 87 T CB 0.215 69.068 68.868 -0.025 0.000 1.432 87 T HN 0.264 nan 8.240 nan 0.000 0.586 88 A N -0.498 122.313 122.820 -0.014 0.000 2.119 88 A HA 0.126 4.447 4.320 0.003 0.000 0.216 88 A C 2.098 179.694 177.584 0.020 0.000 1.152 88 A CA 0.538 52.584 52.037 0.016 0.000 0.708 88 A CB -0.742 18.275 19.000 0.027 0.000 0.805 88 A HN 0.872 nan 8.150 nan 0.000 0.460 89 E N 0.215 120.419 120.200 0.006 0.000 2.358 89 E HA -0.046 4.306 4.350 0.003 0.000 0.195 89 E C 1.777 178.396 176.600 0.032 0.000 1.010 89 E CA 0.835 57.242 56.400 0.012 0.000 0.856 89 E CB 0.008 29.709 29.700 0.002 0.000 0.795 89 E HN 0.612 nan 8.360 nan 0.000 0.504 90 S N 0.899 116.617 115.700 0.030 0.000 2.335 90 S HA 0.019 4.491 4.470 0.003 0.000 0.217 90 S C 1.116 175.796 174.600 0.132 0.000 1.032 90 S CA 0.633 58.879 58.200 0.075 0.000 0.985 90 S CB 0.377 63.591 63.200 0.024 0.000 0.896 90 S HN 0.190 nan 8.310 nan 0.000 0.445 91 I N -0.258 120.348 120.570 0.060 0.000 2.752 91 I HA 0.453 4.625 4.170 0.003 0.000 0.295 91 I C -2.181 173.964 176.117 0.048 0.000 1.219 91 I CA -1.055 60.271 61.300 0.043 0.000 1.030 91 I CB 2.174 40.133 38.000 -0.068 0.000 1.259 91 I HN 0.218 nan 8.210 nan 0.000 0.423 92 Y N 6.940 127.191 120.300 -0.082 0.000 2.338 92 Y HA 0.664 5.216 4.550 0.003 0.000 0.333 92 Y C -1.538 174.324 175.900 -0.063 0.000 0.968 92 Y CA -0.555 57.515 58.100 -0.050 0.000 1.123 92 Y CB 1.653 40.078 38.460 -0.058 0.000 1.165 92 Y HN 0.240 nan 8.280 nan 0.000 0.452 93 V N 7.293 126.932 119.914 -0.458 0.000 2.417 93 V HA 0.560 4.682 4.120 0.003 0.000 0.291 93 V C -0.645 175.284 176.094 -0.275 0.000 1.024 93 V CA -0.842 61.280 62.300 -0.297 0.000 0.861 93 V CB 1.542 33.208 31.823 -0.262 0.000 0.985 93 V HN 0.739 nan 8.190 nan 0.000 0.436 94 R N 3.695 124.169 120.500 -0.043 0.000 2.451 94 R HA 0.779 5.121 4.340 0.003 0.000 0.307 94 R C -0.790 175.622 176.300 0.187 0.000 0.965 94 R CA -0.260 55.913 56.100 0.121 0.000 0.865 94 R CB 1.543 32.012 30.300 0.281 0.000 1.174 94 R HN 0.832 nan 8.270 nan 0.000 0.455 95 A N 2.950 125.871 122.820 0.169 0.000 2.340 95 A HA 0.452 4.773 4.320 0.003 0.000 0.331 95 A C -0.323 177.335 177.584 0.123 0.000 1.140 95 A CA -0.609 51.452 52.037 0.041 0.000 0.801 95 A CB 1.700 20.685 19.000 -0.024 0.000 1.234 95 A HN 0.761 nan 8.150 nan 0.000 0.469 96 S N 1.980 117.575 115.700 -0.175 0.000 2.558 96 S HA 0.150 4.622 4.470 0.003 0.000 0.287 96 S C -1.192 173.475 174.600 0.112 0.000 1.321 96 S CA -0.303 57.913 58.200 0.028 0.000 1.048 96 S CB 0.401 63.467 63.200 -0.224 0.000 0.844 96 S HN 0.532 nan 8.310 nan 0.000 0.512 97 P HA 0.095 nan 4.420 nan 0.000 0.245 97 P C -0.006 177.295 177.300 0.002 0.000 1.212 97 P CA -0.060 63.120 63.100 0.132 0.000 0.774 97 P CB -0.020 31.833 31.700 0.254 0.000 0.999 98 L N 0.848 122.103 121.223 0.054 0.000 2.483 98 L HA 0.011 4.352 4.340 0.003 0.000 0.275 98 L C 2.393 179.231 176.870 -0.054 0.000 1.220 98 L CA 0.732 55.587 54.840 0.024 0.000 0.833 98 L CB -0.380 41.742 42.059 0.104 0.000 1.102 98 L HN -0.066 nan 8.230 nan 0.000 0.490 99 Q N 2.738 122.504 119.800 -0.057 0.000 2.082 99 Q HA -0.263 4.079 4.340 0.003 0.000 0.211 99 Q C 2.054 178.027 176.000 -0.046 0.000 1.002 99 Q CA 2.640 58.403 55.803 -0.068 0.000 0.868 99 Q CB -0.062 28.654 28.738 -0.037 0.000 0.931 99 Q HN 0.740 nan 8.270 nan 0.000 0.414 100 R N -0.450 120.043 120.500 -0.012 0.000 2.120 100 R HA -0.081 4.261 4.340 0.003 0.000 0.234 100 R C 2.080 178.353 176.300 -0.044 0.000 1.123 100 R CA 1.921 58.020 56.100 -0.002 0.000 0.975 100 R CB -0.883 29.430 30.300 0.021 0.000 0.866 100 R HN 0.289 nan 8.270 nan 0.000 0.446 101 T N -1.431 113.074 114.554 -0.081 0.000 3.014 101 T HA 0.132 4.484 4.350 0.003 0.000 0.263 101 T C 1.903 176.516 174.700 -0.145 0.000 1.078 101 T CA 0.243 62.244 62.100 -0.165 0.000 1.135 101 T CB -0.053 68.641 68.868 -0.290 0.000 0.895 101 T HN 0.247 nan 8.240 nan 0.000 0.480 102 R N 1.351 121.763 120.500 -0.148 0.000 2.075 102 R HA 0.167 4.509 4.340 0.003 0.000 0.232 102 R C 2.950 179.189 176.300 -0.101 0.000 1.126 102 R CA 1.290 57.286 56.100 -0.175 0.000 0.963 102 R CB -0.652 29.449 30.300 -0.332 0.000 0.858 102 R HN 0.492 nan 8.270 nan 0.000 0.435 103 A N 0.468 123.255 122.820 -0.054 0.000 1.933 103 A HA -0.127 4.195 4.320 0.003 0.000 0.218 103 A C 2.146 179.715 177.584 -0.024 0.000 1.175 103 A CA 1.756 53.818 52.037 0.041 0.000 0.628 103 A CB -0.646 18.416 19.000 0.103 0.000 0.814 103 A HN 0.245 nan 8.150 nan 0.000 0.444 104 T N 0.122 114.625 114.554 -0.086 0.000 2.821 104 T HA 0.040 4.392 4.350 0.003 0.000 0.267 104 T C 2.232 176.823 174.700 -0.181 0.000 1.046 104 T CA 1.354 63.360 62.100 -0.156 0.000 1.139 104 T CB -0.378 68.415 68.868 -0.125 0.000 0.871 104 T HN 0.585 nan 8.240 nan 0.000 0.454 105 A N 1.606 124.341 122.820 -0.141 0.000 1.877 105 A HA -0.196 4.125 4.320 0.003 0.000 0.216 105 A C 2.269 179.778 177.584 -0.126 0.000 1.186 105 A CA 1.626 53.584 52.037 -0.133 0.000 0.620 105 A CB -0.726 18.205 19.000 -0.115 0.000 0.822 105 A HN 0.543 nan 8.150 nan 0.000 0.443 106 Q N -0.681 119.065 119.800 -0.090 0.000 2.135 106 Q HA -0.161 4.181 4.340 0.003 0.000 0.204 106 Q C 2.393 178.327 176.000 -0.111 0.000 0.981 106 Q CA 1.433 57.215 55.803 -0.035 0.000 0.856 106 Q CB -0.420 28.370 28.738 0.086 0.000 0.902 106 Q HN 0.707 nan 8.270 nan 0.000 0.425 107 A N 0.824 123.421 122.820 -0.372 0.000 1.898 107 A HA -0.148 4.174 4.320 0.003 0.000 0.216 107 A C 2.071 179.456 177.584 -0.332 0.000 1.181 107 A CA 0.999 52.583 52.037 -0.756 0.000 0.620 107 A CB -0.620 17.604 19.000 -1.294 0.000 0.819 107 A HN 0.270 nan 8.150 nan 0.000 0.442 108 L N -0.035 121.060 121.223 -0.214 0.000 1.994 108 L HA -0.187 4.154 4.340 0.003 0.000 0.208 108 L C 2.723 179.566 176.870 -0.045 0.000 1.071 108 L CA 1.772 56.550 54.840 -0.103 0.000 0.745 108 L CB -0.640 41.377 42.059 -0.070 0.000 0.892 108 L HN 0.464 nan 8.230 nan 0.000 0.431 109 V N -3.718 116.184 119.914 -0.021 0.000 2.667 109 V HA -0.196 3.926 4.120 0.003 0.000 0.252 109 V C 2.082 178.266 176.094 0.150 0.000 1.065 109 V CA 1.854 64.237 62.300 0.138 0.000 1.083 109 V CB -0.577 31.337 31.823 0.152 0.000 0.692 109 V HN 0.356 nan 8.190 nan 0.000 0.468 110 D N 1.740 122.179 120.400 0.065 0.000 2.123 110 D HA -0.075 4.567 4.640 0.003 0.000 0.196 110 D C 2.132 178.469 176.300 0.061 0.000 0.992 110 D CA 1.971 56.027 54.000 0.093 0.000 0.833 110 D CB -0.535 40.342 40.800 0.127 0.000 0.954 110 D HN 0.531 nan 8.370 nan 0.000 0.455 111 G N -0.158 108.642 108.800 -0.000 0.000 2.408 111 G HA2 -0.023 3.938 3.960 0.003 0.000 0.215 111 G HA3 -0.023 3.938 3.960 0.003 0.000 0.215 111 G C 1.613 176.475 174.900 -0.064 0.000 1.156 111 G CA 0.866 45.953 45.100 -0.022 0.000 0.793 111 G HN 0.381 nan 8.290 nan 0.000 0.535 112 A N -0.312 122.429 122.820 -0.133 0.000 2.067 112 A HA 0.454 4.776 4.320 0.003 0.000 0.217 112 A C 0.435 177.595 177.584 -0.707 0.000 1.156 112 A CA 0.379 52.170 52.037 -0.411 0.000 0.683 112 A CB -0.066 18.647 19.000 -0.480 0.000 0.808 112 A HN 0.259 nan 8.150 nan 0.000 0.455 113 F N -0.316 119.691 119.950 0.093 0.000 2.646 113 F HA 0.323 4.852 4.527 0.003 0.000 0.336 113 F C -2.804 173.027 175.800 0.052 0.000 1.437 113 F CA -3.113 54.932 58.000 0.076 0.000 1.142 113 F CB 0.694 39.734 39.000 0.066 0.000 1.530 113 F HN -0.105 nan 8.300 nan 0.000 0.591 114 P HA 0.138 nan 4.420 nan 0.000 0.260 114 P C 1.051 178.419 177.300 0.112 0.000 1.185 114 P CA 1.288 64.454 63.100 0.110 0.000 0.763 114 P CB 0.631 32.375 31.700 0.072 0.000 0.776 115 G N 2.241 111.098 108.800 0.096 0.000 2.176 115 G HA2 -0.326 3.636 3.960 0.003 0.000 0.253 115 G HA3 -0.326 3.636 3.960 0.003 0.000 0.253 115 G C 0.841 175.783 174.900 0.070 0.000 0.979 115 G CA 0.133 45.277 45.100 0.073 0.000 0.641 115 G HN 0.560 nan 8.290 nan 0.000 0.530 116 c N 1.323 119.979 118.600 0.094 0.000 2.697 116 c HA 0.535 5.107 4.570 0.003 0.000 0.267 116 c C 2.210 176.316 174.090 0.027 0.000 1.278 116 c CA 0.351 56.716 56.329 0.060 0.000 1.708 116 c CB -1.030 41.523 42.510 0.070 0.000 1.860 116 c HN 1.998 nan 8.230 nan 0.000 0.589 117 G N 1.814 110.637 108.800 0.038 0.000 2.366 117 G HA2 -0.215 3.747 3.960 0.003 0.000 0.299 117 G HA3 -0.215 3.747 3.960 0.003 0.000 0.299 117 G C 0.003 174.895 174.900 -0.012 0.000 1.020 117 G CA 0.330 45.440 45.100 0.016 0.000 1.026 117 G HN 0.451 nan 8.290 nan 0.000 0.512 118 V N 0.475 120.382 119.914 -0.012 0.000 2.555 118 V HA 0.536 4.657 4.120 0.003 0.000 0.286 118 V C 1.146 177.190 176.094 -0.085 0.000 1.044 118 V CA -0.045 62.214 62.300 -0.069 0.000 1.026 118 V CB 1.022 32.796 31.823 -0.081 0.000 0.981 118 V HN 1.048 nan 8.190 nan 0.000 0.480 119 A N 6.221 128.963 122.820 -0.131 0.000 2.371 119 A HA 0.717 5.039 4.320 0.003 0.000 0.257 119 A C -0.260 177.124 177.584 -0.334 0.000 1.089 119 A CA -0.329 51.583 52.037 -0.210 0.000 0.794 119 A CB 0.179 19.034 19.000 -0.241 0.000 1.029 119 A HN 0.927 nan 8.150 nan 0.000 0.488 120 I N -1.199 119.167 120.570 -0.340 0.000 2.982 120 I HA 0.643 4.814 4.170 0.003 0.000 0.312 120 I C -0.194 175.603 176.117 -0.533 0.000 1.041 120 I CA -0.607 60.473 61.300 -0.367 0.000 1.053 120 I CB 1.542 39.452 38.000 -0.150 0.000 1.248 120 I HN 0.609 nan 8.210 nan 0.000 0.471 121 H N 1.530 120.528 119.070 -0.120 0.000 2.679 121 H HA 0.609 5.166 4.556 0.003 0.000 0.367 121 H C -1.493 173.894 175.328 0.097 0.000 1.162 121 H CA -0.356 55.643 56.048 -0.083 0.000 1.181 121 H CB 2.025 31.666 29.762 -0.201 0.000 1.693 121 H HN 0.790 nan 8.280 nan 0.000 0.538 122 Y N -1.490 118.879 120.300 0.115 0.000 2.638 122 Y HA 0.644 5.195 4.550 0.003 0.000 0.335 122 Y C -0.953 175.020 175.900 0.121 0.000 1.155 122 Y CA -1.494 56.676 58.100 0.116 0.000 1.046 122 Y CB 0.475 38.978 38.460 0.073 0.000 1.303 122 Y HN 0.715 nan 8.280 nan 0.000 0.460 123 A N 1.810 124.744 122.820 0.190 0.000 2.407 123 A HA 0.233 4.555 4.320 0.003 0.000 0.248 123 A C 0.512 178.150 177.584 0.090 0.000 1.082 123 A CA -0.304 51.794 52.037 0.101 0.000 0.785 123 A CB -0.033 19.067 19.000 0.167 0.000 1.020 123 A HN 0.880 nan 8.150 nan 0.000 0.489 124 N N 1.803 120.513 118.700 0.017 0.000 2.453 124 N HA -0.088 4.654 4.740 0.003 0.000 0.183 124 N C 1.135 176.706 175.510 0.101 0.000 1.041 124 N CA 1.131 54.203 53.050 0.037 0.000 0.900 124 N CB -0.015 38.472 38.487 0.001 0.000 0.961 124 N HN 0.724 nan 8.380 nan 0.000 0.443 125 G N 0.795 109.663 108.800 0.113 0.000 2.582 125 G HA2 0.033 3.995 3.960 0.003 0.000 0.232 125 G HA3 0.033 3.995 3.960 0.003 0.000 0.232 125 G C 0.142 175.116 174.900 0.123 0.000 1.458 125 G CA -0.088 45.074 45.100 0.104 0.000 1.062 125 G HN -0.041 nan 8.290 nan 0.000 0.566 126 D N 0.037 120.494 120.400 0.095 0.000 2.369 126 D HA 0.431 5.073 4.640 0.003 0.000 0.211 126 D C 0.509 176.886 176.300 0.128 0.000 1.077 126 D CA 0.363 54.419 54.000 0.094 0.000 0.842 126 D CB 0.748 41.575 40.800 0.045 0.000 0.947 126 D HN 0.453 nan 8.370 nan 0.000 0.509 127 A N 0.606 123.529 122.820 0.172 0.000 2.437 127 A HA 0.416 4.738 4.320 0.003 0.000 0.293 127 A C -1.460 176.335 177.584 0.351 0.000 1.038 127 A CA -0.773 51.415 52.037 0.252 0.000 0.708 127 A CB 1.837 20.917 19.000 0.134 0.000 1.251 127 A HN -0.104 nan 8.150 nan 0.000 0.409 128 D N 3.961 124.566 120.400 0.341 0.000 2.308 128 D HA 0.433 5.075 4.640 0.003 0.000 0.242 128 D C -1.833 174.461 176.300 -0.010 0.000 1.059 128 D CA -1.863 52.252 54.000 0.192 0.000 0.830 128 D CB 2.361 43.312 40.800 0.252 0.000 1.161 128 D HN 0.185 nan 8.370 nan 0.000 0.494 129 P HA -0.055 nan 4.420 nan 0.000 0.225 129 P C 1.593 178.588 177.300 -0.507 0.000 1.148 129 P CA 0.543 63.110 63.100 -0.888 0.000 0.779 129 P CB 0.484 31.546 31.700 -1.065 0.000 0.780 130 L N -2.949 117.950 121.223 -0.540 0.000 2.313 130 L HA -0.017 4.325 4.340 0.003 0.000 0.214 130 L C 1.870 178.429 176.870 -0.518 0.000 1.119 130 L CA 1.151 55.590 54.840 -0.670 0.000 0.809 130 L CB -0.494 40.861 42.059 -1.173 0.000 0.933 130 L HN -0.083 nan 8.230 nan 0.000 0.449 131 F N -1.750 118.233 119.950 0.055 0.000 2.496 131 F HA 0.154 4.683 4.527 0.003 0.000 0.274 131 F C 1.088 176.972 175.800 0.140 0.000 0.924 131 F CA -0.530 57.540 58.000 0.116 0.000 1.147 131 F CB -0.176 38.918 39.000 0.156 0.000 0.969 131 F HN -0.197 nan 8.300 nan 0.000 0.749 132 Q N 1.321 121.332 119.800 0.351 0.000 3.207 132 Q HA 0.167 4.509 4.340 0.003 0.000 0.335 132 Q C 1.301 177.475 176.000 0.291 0.000 1.374 132 Q CA 0.150 56.116 55.803 0.271 0.000 1.023 132 Q CB -0.137 28.755 28.738 0.257 0.000 1.576 132 Q HN 0.424 nan 8.270 nan 0.000 0.515 133 T N -3.371 111.308 114.554 0.207 0.000 2.951 133 T HA -0.146 4.205 4.350 0.003 0.000 0.268 133 T C 1.171 175.992 174.700 0.202 0.000 1.073 133 T CA 0.968 63.186 62.100 0.196 0.000 1.134 133 T CB -0.001 68.910 68.868 0.072 0.000 0.884 133 T HN 0.440 nan 8.240 nan 0.000 0.479 134 D N 1.063 121.537 120.400 0.122 0.000 2.392 134 D HA -0.063 4.579 4.640 0.003 0.000 0.228 134 D C 1.315 177.637 176.300 0.037 0.000 1.003 134 D CA 0.365 54.406 54.000 0.068 0.000 0.917 134 D CB -0.211 40.604 40.800 0.025 0.000 0.890 134 D HN 0.230 nan 8.370 nan 0.000 0.532 135 K N -0.122 120.300 120.400 0.037 0.000 2.410 135 K HA 0.195 4.517 4.320 0.003 0.000 0.200 135 K C -0.519 175.771 176.600 -0.518 0.000 1.023 135 K CA -0.202 55.948 56.287 -0.228 0.000 1.149 135 K CB -0.009 32.275 32.500 -0.362 0.000 0.859 135 K HN 0.187 nan 8.250 nan 0.000 0.514 136 F N -1.006 118.940 119.950 -0.006 0.000 2.578 136 F HA 0.339 4.867 4.527 0.003 0.000 0.311 136 F C 1.207 177.001 175.800 -0.011 0.000 1.094 136 F CA -0.950 57.044 58.000 -0.010 0.000 0.923 136 F CB 1.535 40.526 39.000 -0.016 0.000 1.230 136 F HN -0.176 nan 8.300 nan 0.000 0.450 137 A N 1.974 124.883 122.820 0.148 0.000 1.877 137 A HA 0.003 4.325 4.320 0.003 0.000 0.216 137 A C 2.169 179.800 177.584 0.077 0.000 1.186 137 A CA 1.919 54.004 52.037 0.080 0.000 0.620 137 A CB -1.075 17.957 19.000 0.053 0.000 0.822 137 A HN 0.890 nan 8.150 nan 0.000 0.443 138 A N -0.634 122.236 122.820 0.083 0.000 2.125 138 A HA 0.013 4.334 4.320 0.003 0.000 0.219 138 A C 1.849 179.447 177.584 0.024 0.000 1.156 138 A CA 2.076 54.138 52.037 0.042 0.000 0.671 138 A CB -0.802 18.211 19.000 0.021 0.000 0.794 138 A HN 0.882 nan 8.150 nan 0.000 0.459 139 T N -3.596 110.986 114.554 0.047 0.000 3.288 139 T HA 0.408 4.759 4.350 0.003 0.000 0.293 139 T C 0.121 174.834 174.700 0.023 0.000 1.008 139 T CA -0.393 61.717 62.100 0.017 0.000 0.929 139 T CB -0.015 68.858 68.868 0.009 0.000 1.152 139 T HN 0.362 nan 8.240 nan 0.000 0.517 140 Q N 2.359 122.178 119.800 0.032 0.000 2.227 140 Q HA 0.521 4.862 4.340 0.003 0.000 0.245 140 Q C 0.181 176.186 176.000 0.009 0.000 0.926 140 Q CA -0.551 55.268 55.803 0.026 0.000 0.895 140 Q CB 1.283 30.044 28.738 0.037 0.000 1.230 140 Q HN 0.569 nan 8.270 nan 0.000 0.450 141 T N -1.440 113.123 114.554 0.016 0.000 2.849 141 T HA 0.184 4.536 4.350 0.003 0.000 0.284 141 T C -0.347 174.449 174.700 0.161 0.000 1.004 141 T CA -0.934 61.220 62.100 0.090 0.000 1.021 141 T CB 0.932 69.881 68.868 0.136 0.000 1.013 141 T HN 0.543 nan 8.240 nan 0.000 0.527 142 D N 1.610 122.173 120.400 0.272 0.000 2.277 142 D HA 0.324 4.966 4.640 0.003 0.000 0.249 142 D C -1.571 174.787 176.300 0.097 0.000 1.134 142 D CA -2.171 51.917 54.000 0.146 0.000 0.863 142 D CB 1.195 42.063 40.800 0.113 0.000 1.143 142 D HN 0.116 nan 8.370 nan 0.000 0.458 143 P HA -0.245 nan 4.420 nan 0.000 0.214 143 P C 0.902 178.200 177.300 -0.003 0.000 1.169 143 P CA 2.118 65.234 63.100 0.026 0.000 0.908 143 P CB 0.082 31.789 31.700 0.011 0.000 0.791 144 A N -0.540 122.265 122.820 -0.024 0.000 1.902 144 A HA -0.210 4.112 4.320 0.003 0.000 0.217 144 A C 2.217 179.733 177.584 -0.113 0.000 1.181 144 A CA 1.472 53.477 52.037 -0.054 0.000 0.623 144 A CB -0.907 18.065 19.000 -0.048 0.000 0.818 144 A HN 0.023 nan 8.150 nan 0.000 0.443 145 R N -0.482 119.908 120.500 -0.183 0.000 2.096 145 R HA -0.168 4.174 4.340 0.003 0.000 0.235 145 R C 2.320 178.344 176.300 -0.461 0.000 1.127 145 R CA 1.702 57.542 56.100 -0.433 0.000 0.968 145 R CB -0.771 29.065 30.300 -0.772 0.000 0.861 145 R HN 0.798 nan 8.270 nan 0.000 0.440 146 Q N 1.047 120.750 119.800 -0.161 0.000 2.050 146 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 146 Q C 2.009 178.012 176.000 0.005 0.000 0.980 146 Q CA 1.364 57.209 55.803 0.070 0.000 0.840 146 Q CB -0.287 28.566 28.738 0.193 0.000 0.898 146 Q HN 0.212 nan 8.270 nan 0.000 0.424 147 L N 0.122 121.329 121.223 -0.026 0.000 2.056 147 L HA 0.039 4.380 4.340 0.003 0.000 0.207 147 L C 2.150 178.998 176.870 -0.038 0.000 1.078 147 L CA 2.171 56.997 54.840 -0.024 0.000 0.749 147 L CB -0.978 41.067 42.059 -0.024 0.000 0.901 147 L HN 0.303 nan 8.230 nan 0.000 0.433 148 A N -0.722 122.055 122.820 -0.072 0.000 1.969 148 A HA 0.011 4.333 4.320 0.003 0.000 0.218 148 A C 2.400 179.947 177.584 -0.062 0.000 1.169 148 A CA 1.485 53.479 52.037 -0.071 0.000 0.635 148 A CB -0.953 17.989 19.000 -0.097 0.000 0.810 148 A HN 0.543 nan 8.150 nan 0.000 0.445 149 A N -0.590 122.186 122.820 -0.074 0.000 1.897 149 A HA 0.092 4.414 4.320 0.003 0.000 0.215 149 A C 2.188 179.781 177.584 0.014 0.000 1.181 149 A CA 1.509 53.533 52.037 -0.021 0.000 0.620 149 A CB -0.809 18.211 19.000 0.033 0.000 0.821 149 A HN 0.325 nan 8.150 nan 0.000 0.443 150 V N 0.347 120.272 119.914 0.018 0.000 2.295 150 V HA -0.286 3.835 4.120 0.003 0.000 0.246 150 V C 2.451 178.550 176.094 0.008 0.000 1.049 150 V CA 2.396 64.704 62.300 0.013 0.000 1.024 150 V CB -0.687 31.138 31.823 0.005 0.000 0.648 150 V HN 0.533 nan 8.190 nan 0.000 0.447 151 K N -0.125 120.275 120.400 0.002 0.000 2.097 151 K HA -0.233 4.088 4.320 0.003 0.000 0.206 151 K C 2.234 178.840 176.600 0.009 0.000 1.049 151 K CA 1.818 58.109 56.287 0.006 0.000 0.933 151 K CB -0.146 32.354 32.500 -0.001 0.000 0.717 151 K HN 0.697 nan 8.250 nan 0.000 0.442 152 E N 1.307 121.509 120.200 0.003 0.000 2.112 152 E HA -0.187 4.165 4.350 0.003 0.000 0.190 152 E C 1.965 178.574 176.600 0.014 0.000 0.979 152 E CA 0.963 57.365 56.400 0.005 0.000 0.814 152 E CB 0.108 29.805 29.700 -0.005 0.000 0.762 152 E HN 0.099 nan 8.360 nan 0.000 0.460 153 K N 0.362 120.772 120.400 0.017 0.000 2.097 153 K HA -0.060 4.261 4.320 0.003 0.000 0.205 153 K C 2.096 178.713 176.600 0.029 0.000 1.050 153 K CA 1.018 57.319 56.287 0.022 0.000 0.938 153 K CB -0.159 32.355 32.500 0.022 0.000 0.718 153 K HN 0.194 nan 8.250 nan 0.000 0.442 154 A N 0.814 123.652 122.820 0.030 0.000 1.883 154 A HA -0.002 4.320 4.320 0.003 0.000 0.217 154 A C 1.542 179.158 177.584 0.052 0.000 1.186 154 A CA 1.976 54.042 52.037 0.047 0.000 0.624 154 A CB -1.326 17.704 19.000 0.050 0.000 0.822 154 A HN 0.622 nan 8.150 nan 0.000 0.444 155 G N -0.538 108.285 108.800 0.038 0.000 2.583 155 G HA2 -0.340 3.622 3.960 0.003 0.000 0.292 155 G HA3 -0.340 3.622 3.960 0.003 0.000 0.292 155 G C -0.036 174.888 174.900 0.040 0.000 1.203 155 G CA 0.562 45.682 45.100 0.033 0.000 0.987 155 G HN 0.938 nan 8.290 nan 0.000 0.554 156 D N 1.295 121.717 120.400 0.037 0.000 2.374 156 D HA 0.454 5.095 4.640 0.003 0.000 0.240 156 D C 1.738 178.068 176.300 0.050 0.000 1.229 156 D CA -0.112 53.908 54.000 0.033 0.000 0.895 156 D CB 0.328 41.139 40.800 0.017 0.000 1.046 156 D HN 0.379 nan 8.370 nan 0.000 0.498 157 L N 3.373 124.638 121.223 0.071 0.000 2.109 157 L HA -0.058 4.283 4.340 0.003 0.000 0.207 157 L C 2.426 179.320 176.870 0.041 0.000 1.086 157 L CA 0.997 55.914 54.840 0.129 0.000 0.760 157 L CB -0.302 41.879 42.059 0.203 0.000 0.910 157 L HN 0.506 nan 8.230 nan 0.000 0.437 158 A N -0.354 122.455 122.820 -0.018 0.000 1.948 158 A HA -0.324 3.998 4.320 0.003 0.000 0.220 158 A C 2.250 179.764 177.584 -0.117 0.000 1.177 158 A CA 2.162 54.138 52.037 -0.101 0.000 0.636 158 A CB -0.575 18.387 19.000 -0.063 0.000 0.815 158 A HN 0.519 nan 8.150 nan 0.000 0.449 159 Q N -0.901 118.865 119.800 -0.056 0.000 2.230 159 Q HA -0.092 4.250 4.340 0.003 0.000 0.202 159 Q C 2.222 178.196 176.000 -0.044 0.000 0.963 159 Q CA 0.995 56.770 55.803 -0.046 0.000 0.866 159 Q CB -0.022 28.707 28.738 -0.015 0.000 0.931 159 Q HN 0.686 nan 8.270 nan 0.000 0.452 160 R N -0.230 120.264 120.500 -0.009 0.000 2.075 160 R HA -0.058 4.284 4.340 0.003 0.000 0.232 160 R C 2.443 178.693 176.300 -0.083 0.000 1.126 160 R CA 1.238 57.371 56.100 0.055 0.000 0.963 160 R CB -0.204 30.224 30.300 0.215 0.000 0.858 160 R HN 0.158 nan 8.270 nan 0.000 0.435 161 R N 0.617 120.850 120.500 -0.445 0.000 2.081 161 R HA -0.210 4.132 4.340 0.003 0.000 0.235 161 R C 2.227 178.260 176.300 -0.445 0.000 1.131 161 R CA 1.742 57.255 56.100 -0.978 0.000 0.960 161 R CB -0.019 29.483 30.300 -1.330 0.000 0.856 161 R HN 0.069 nan 8.270 nan 0.000 0.436 162 Q N 0.266 119.907 119.800 -0.265 0.000 2.050 162 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 162 Q C 1.778 177.726 176.000 -0.086 0.000 0.980 162 Q CA 2.209 57.924 55.803 -0.148 0.000 0.840 162 Q CB -0.344 28.332 28.738 -0.103 0.000 0.898 162 Q HN 0.404 nan 8.270 nan 0.000 0.424 163 A N -0.328 122.458 122.820 -0.058 0.000 2.019 163 A HA -0.071 4.250 4.320 0.003 0.000 0.219 163 A C 1.787 179.378 177.584 0.012 0.000 1.164 163 A CA 1.141 53.172 52.037 -0.010 0.000 0.644 163 A CB -0.456 18.552 19.000 0.013 0.000 0.805 163 A HN 0.426 nan 8.150 nan 0.000 0.449 164 L N -0.939 120.290 121.223 0.011 0.000 2.611 164 L HA 0.141 4.483 4.340 0.003 0.000 0.229 164 L C 2.517 179.423 176.870 0.060 0.000 1.137 164 L CA 0.302 55.188 54.840 0.077 0.000 0.901 164 L CB -0.071 42.109 42.059 0.203 0.000 1.098 164 L HN 0.396 nan 8.230 nan 0.000 0.456 165 A N 1.178 123.999 122.820 0.001 0.000 1.908 165 A HA -0.099 4.223 4.320 0.003 0.000 0.218 165 A C -0.222 177.384 177.584 0.036 0.000 1.181 165 A CA 1.457 53.497 52.037 0.005 0.000 0.627 165 A CB -1.449 17.533 19.000 -0.030 0.000 0.818 165 A HN 0.275 nan 8.150 nan 0.000 0.445 166 P HA -0.064 nan 4.420 nan 0.000 0.218 166 P C 1.369 178.702 177.300 0.053 0.000 1.149 166 P CA 1.605 64.725 63.100 0.032 0.000 0.817 166 P CB -0.226 31.487 31.700 0.023 0.000 0.785 167 T N -0.364 114.237 114.554 0.079 0.000 2.812 167 T HA -0.022 4.329 4.350 0.003 0.000 0.264 167 T C 1.772 176.560 174.700 0.148 0.000 1.042 167 T CA 0.858 63.021 62.100 0.105 0.000 1.140 167 T CB -0.826 68.114 68.868 0.119 0.000 0.870 167 T HN 0.059 nan 8.240 nan 0.000 0.445 168 I N 1.265 121.947 120.570 0.185 0.000 2.194 168 I HA -0.240 3.932 4.170 0.003 0.000 0.246 168 I C 2.778 178.999 176.117 0.173 0.000 1.093 168 I CA 1.278 62.739 61.300 0.269 0.000 1.355 168 I CB -0.343 37.835 38.000 0.297 0.000 1.046 168 I HN 0.197 nan 8.210 nan 0.000 0.413 169 Q N 1.294 121.142 119.800 0.080 0.000 2.083 169 Q HA -0.097 4.245 4.340 0.003 0.000 0.198 169 Q C 2.108 178.098 176.000 -0.018 0.000 0.969 169 Q CA 1.615 57.417 55.803 -0.000 0.000 0.838 169 Q CB -0.408 28.330 28.738 0.001 0.000 0.900 169 Q HN 0.488 nan 8.270 nan 0.000 0.436 170 L N -0.039 121.196 121.223 0.021 0.000 2.079 170 L HA -0.180 4.162 4.340 0.003 0.000 0.210 170 L C 2.236 179.129 176.870 0.039 0.000 1.081 170 L CA 0.818 55.671 54.840 0.022 0.000 0.752 170 L CB -0.638 41.441 42.059 0.034 0.000 0.896 170 L HN 0.278 nan 8.230 nan 0.000 0.433 171 L N 0.243 121.522 121.223 0.094 0.000 2.027 171 L HA -0.211 4.131 4.340 0.003 0.000 0.206 171 L C 2.595 179.475 176.870 0.018 0.000 1.074 171 L CA 1.812 56.749 54.840 0.162 0.000 0.745 171 L CB -0.616 41.650 42.059 0.344 0.000 0.898 171 L HN 0.145 nan 8.230 nan 0.000 0.433 172 K N -0.712 119.504 120.400 -0.305 0.000 2.020 172 K HA -0.281 4.041 4.320 0.003 0.000 0.212 172 K C 2.090 178.496 176.600 -0.324 0.000 1.050 172 K CA 2.268 58.095 56.287 -0.767 0.000 0.929 172 K CB -0.257 31.692 32.500 -0.919 0.000 0.714 172 K HN 0.498 nan 8.250 nan 0.000 0.443 173 Q N -0.462 119.233 119.800 -0.175 0.000 2.181 173 Q HA -0.154 4.188 4.340 0.003 0.000 0.205 173 Q C 1.972 177.948 176.000 -0.040 0.000 0.980 173 Q CA 1.610 57.357 55.803 -0.094 0.000 0.862 173 Q CB -0.112 28.594 28.738 -0.053 0.000 0.905 173 Q HN 0.471 nan 8.270 nan 0.000 0.429 174 A N 0.121 122.944 122.820 0.004 0.000 1.970 174 A HA -0.048 4.274 4.320 0.003 0.000 0.216 174 A C 2.067 179.723 177.584 0.119 0.000 1.170 174 A CA 1.333 53.414 52.037 0.073 0.000 0.645 174 A CB -0.080 18.983 19.000 0.104 0.000 0.816 174 A HN 0.314 nan 8.150 nan 0.000 0.447 175 V N -4.755 115.217 119.914 0.097 0.000 3.635 175 V HA 0.238 4.360 4.120 0.003 0.000 0.266 175 V C 0.655 176.710 176.094 -0.064 0.000 1.316 175 V CA -0.337 62.045 62.300 0.137 0.000 1.060 175 V CB -0.903 31.172 31.823 0.420 0.000 0.820 175 V HN 0.323 nan 8.190 nan 0.000 0.447 176 c N 3.299 121.838 118.600 -0.102 0.000 2.435 176 c HA 0.560 5.132 4.570 0.003 0.000 0.375 176 c C 0.550 174.522 174.090 -0.196 0.000 1.281 176 c CA -0.620 55.632 56.329 -0.128 0.000 1.963 176 c CB 0.317 42.738 42.510 -0.149 0.000 2.490 176 c HN 0.724 nan 8.230 nan 0.000 0.557 177 Q N 2.651 122.315 119.800 -0.227 0.000 2.299 177 Q HA 0.550 4.892 4.340 0.003 0.000 0.246 177 Q C -0.065 175.851 176.000 -0.140 0.000 0.935 177 Q CA -0.429 55.233 55.803 -0.236 0.000 0.887 177 Q CB 0.546 29.115 28.738 -0.283 0.000 1.223 177 Q HN 0.798 nan 8.270 nan 0.000 0.439 178 A N 2.432 125.180 122.820 -0.119 0.000 2.545 178 A HA 0.039 4.361 4.320 0.003 0.000 0.253 178 A C 0.083 177.628 177.584 -0.065 0.000 1.074 178 A CA 0.597 52.585 52.037 -0.082 0.000 0.760 178 A CB -0.640 18.319 19.000 -0.068 0.000 1.005 178 A HN 1.024 nan 8.150 nan 0.000 0.506 179 D N -0.897 119.473 120.400 -0.051 0.000 2.394 179 D HA -0.173 4.469 4.640 0.003 0.000 0.169 179 D C 0.394 176.676 176.300 -0.031 0.000 1.214 179 D CA 2.334 56.313 54.000 -0.036 0.000 1.131 179 D CB -0.750 40.031 40.800 -0.031 0.000 1.157 179 D HN 0.696 nan 8.370 nan 0.000 0.455 180 K N 1.321 121.696 120.400 -0.042 0.000 2.355 180 K HA 0.284 4.605 4.320 0.003 0.000 0.270 180 K C -2.241 174.354 176.600 -0.008 0.000 1.003 180 K CA -1.003 55.267 56.287 -0.029 0.000 0.957 180 K CB 0.640 33.112 32.500 -0.047 0.000 0.939 180 K HN 0.045 nan 8.250 nan 0.000 0.482 181 P HA 0.251 nan 4.420 nan 0.000 0.278 181 P C -0.906 176.435 177.300 0.069 0.000 1.258 181 P CA -0.602 62.520 63.100 0.036 0.000 0.811 181 P CB 1.010 32.732 31.700 0.037 0.000 1.063 182 c N 2.652 121.322 118.600 0.117 0.000 2.949 182 c HA 0.262 4.833 4.570 0.003 0.000 0.306 182 c C -1.076 173.160 174.090 0.244 0.000 1.045 182 c CA -1.206 55.249 56.329 0.209 0.000 1.414 182 c CB 0.546 43.223 42.510 0.280 0.000 1.854 182 c HN 0.523 nan 8.230 nan 0.000 0.487 183 P HA -0.089 nan 4.420 nan 0.000 0.216 183 P C 1.567 178.917 177.300 0.083 0.000 1.153 183 P CA 1.125 64.286 63.100 0.100 0.000 0.844 183 P CB 0.349 32.085 31.700 0.060 0.000 0.787 184 I N -0.865 119.706 120.570 0.002 0.000 2.300 184 I HA -0.242 3.930 4.170 0.003 0.000 0.252 184 I C 1.808 177.807 176.117 -0.196 0.000 1.119 184 I CA 1.524 62.730 61.300 -0.156 0.000 1.384 184 I CB -0.593 37.210 38.000 -0.329 0.000 1.062 184 I HN -0.248 nan 8.210 nan 0.000 0.426 185 F N -0.099 119.922 119.950 0.118 0.000 2.802 185 F HA -0.039 4.489 4.527 0.003 0.000 0.300 185 F C 1.899 177.754 175.800 0.092 0.000 1.168 185 F CA 0.323 58.397 58.000 0.124 0.000 1.433 185 F CB -0.301 38.758 39.000 0.098 0.000 1.115 185 F HN 0.122 nan 8.300 nan 0.000 0.582 186 D N -0.752 119.758 120.400 0.184 0.000 2.566 186 D HA -0.027 4.614 4.640 0.003 0.000 0.253 186 D C 1.181 177.532 176.300 0.084 0.000 0.992 186 D CA 0.987 55.058 54.000 0.118 0.000 0.940 186 D CB -0.744 40.116 40.800 0.100 0.000 1.095 186 D HN 0.084 nan 8.370 nan 0.000 0.480 187 T N 1.616 116.221 114.554 0.085 0.000 2.903 187 T HA 0.052 4.404 4.350 0.003 0.000 0.299 187 T C -2.517 172.262 174.700 0.131 0.000 1.041 187 T CA -0.891 61.265 62.100 0.093 0.000 1.138 187 T CB 0.724 69.644 68.868 0.086 0.000 1.040 187 T HN -0.179 nan 8.240 nan 0.000 0.524 188 P HA 0.355 nan 4.420 nan 0.000 0.279 188 P C -0.699 176.781 177.300 0.299 0.000 1.276 188 P CA -0.821 62.328 63.100 0.082 0.000 0.801 188 P CB 0.413 32.124 31.700 0.018 0.000 1.127 189 W N 1.609 122.907 121.300 -0.004 0.000 2.332 189 W HA 0.395 5.057 4.660 0.003 0.000 0.306 189 W C 0.531 177.046 176.519 -0.008 0.000 1.149 189 W CA -0.084 57.256 57.345 -0.008 0.000 1.271 189 W CB -0.269 29.189 29.460 -0.004 0.000 1.243 189 W HN 0.151 nan 8.180 nan 0.000 0.459 190 R N 1.570 122.178 120.500 0.180 0.000 2.807 190 R HA 0.619 4.960 4.340 0.003 0.000 0.276 190 R C -0.917 175.411 176.300 0.046 0.000 0.979 190 R CA -1.311 54.846 56.100 0.095 0.000 0.928 190 R CB 2.095 32.431 30.300 0.062 0.000 1.191 190 R HN 0.037 nan 8.270 nan 0.000 0.471 191 V N 2.045 121.977 119.914 0.030 0.000 2.555 191 V HA 0.165 4.286 4.120 0.003 0.000 0.286 191 V C 0.293 176.383 176.094 -0.006 0.000 1.044 191 V CA 0.111 62.411 62.300 0.001 0.000 1.026 191 V CB 0.770 32.596 31.823 0.004 0.000 0.981 191 V HN 0.700 nan 8.190 nan 0.000 0.480 192 E N 3.086 123.274 120.200 -0.021 0.000 2.336 192 E HA 0.605 4.957 4.350 0.003 0.000 0.267 192 E C -1.002 175.583 176.600 -0.024 0.000 0.906 192 E CA -0.810 55.579 56.400 -0.019 0.000 0.781 192 E CB 2.790 32.475 29.700 -0.024 0.000 1.261 192 E HN 0.711 nan 8.360 nan 0.000 0.436 193 Q N 1.588 121.377 119.800 -0.019 0.000 2.285 193 Q HA 0.328 4.670 4.340 0.003 0.000 0.269 193 Q C -1.100 174.889 176.000 -0.019 0.000 1.030 193 Q CA -0.556 55.236 55.803 -0.019 0.000 0.788 193 Q CB 1.662 30.392 28.738 -0.013 0.000 1.266 193 Q HN 0.645 nan 8.270 nan 0.000 0.438 194 S N 2.439 118.126 115.700 -0.022 0.000 2.624 194 S HA 0.160 4.632 4.470 0.003 0.000 0.263 194 S C 0.900 175.490 174.600 -0.017 0.000 1.287 194 S CA -0.291 57.896 58.200 -0.022 0.000 0.990 194 S CB 1.282 64.465 63.200 -0.028 0.000 0.950 194 S HN 0.821 nan 8.310 nan 0.000 0.561 195 K N 1.063 121.453 120.400 -0.017 0.000 2.211 195 K HA -0.124 4.197 4.320 0.003 0.000 0.204 195 K C 2.065 178.657 176.600 -0.014 0.000 1.047 195 K CA 1.876 58.154 56.287 -0.014 0.000 0.935 195 K CB -0.740 31.751 32.500 -0.014 0.000 0.728 195 K HN 0.754 nan 8.250 nan 0.000 0.452 196 S N -1.742 113.948 115.700 -0.017 0.000 2.561 196 S HA 0.135 4.607 4.470 0.003 0.000 0.225 196 S C 1.475 176.069 174.600 -0.010 0.000 0.977 196 S CA 0.477 58.668 58.200 -0.015 0.000 0.926 196 S CB -0.030 63.157 63.200 -0.021 0.000 0.769 196 S HN 0.549 nan 8.310 nan 0.000 0.533 197 G N 1.162 109.957 108.800 -0.009 0.000 2.194 197 G HA2 -0.248 3.714 3.960 0.003 0.000 0.236 197 G HA3 -0.248 3.714 3.960 0.003 0.000 0.236 197 G C -0.055 174.844 174.900 -0.002 0.000 0.987 197 G CA -0.082 45.018 45.100 -0.001 0.000 0.635 197 G HN 0.580 nan 8.290 nan 0.000 0.520 198 K N 2.164 122.556 120.400 -0.014 0.000 2.491 198 K HA 0.333 4.655 4.320 0.003 0.000 0.279 198 K C 0.878 177.461 176.600 -0.028 0.000 1.026 198 K CA 1.054 57.326 56.287 -0.025 0.000 1.070 198 K CB 0.325 32.802 32.500 -0.038 0.000 0.887 198 K HN 0.493 nan 8.250 nan 0.000 0.481 199 T N -0.123 114.414 114.554 -0.029 0.000 2.907 199 T HA 0.490 4.842 4.350 0.003 0.000 0.284 199 T C 0.184 174.847 174.700 -0.060 0.000 1.004 199 T CA -0.789 61.289 62.100 -0.036 0.000 1.063 199 T CB 1.558 70.414 68.868 -0.021 0.000 0.992 199 T HN 0.653 nan 8.240 nan 0.000 0.483 200 T N -0.472 114.041 114.554 -0.068 0.000 2.787 200 T HA 0.673 5.025 4.350 0.003 0.000 0.297 200 T C -1.086 173.552 174.700 -0.104 0.000 1.221 200 T CA -1.083 60.958 62.100 -0.099 0.000 1.006 200 T CB 1.340 70.145 68.868 -0.104 0.000 1.328 200 T HN 0.604 nan 8.240 nan 0.000 0.509 201 I N 2.756 123.232 120.570 -0.156 0.000 2.410 201 I HA 0.346 4.518 4.170 0.003 0.000 0.286 201 I C 0.911 176.885 176.117 -0.239 0.000 1.009 201 I CA -0.650 60.541 61.300 -0.181 0.000 1.111 201 I CB 1.150 38.993 38.000 -0.262 0.000 1.262 201 I HN 1.024 nan 8.210 nan 0.000 0.443 202 S N 3.989 119.609 115.700 -0.133 0.000 2.558 202 S HA 0.397 4.869 4.470 0.003 0.000 0.288 202 S C 1.264 175.762 174.600 -0.170 0.000 1.318 202 S CA 0.399 58.539 58.200 -0.100 0.000 1.056 202 S CB 1.178 64.378 63.200 0.000 0.000 0.853 202 S HN 1.261 nan 8.310 nan 0.000 0.505 203 G N 2.475 111.187 108.800 -0.147 0.000 4.754 203 G HA2 -0.379 3.582 3.960 0.003 0.000 0.222 203 G HA3 -0.379 3.582 3.960 0.003 0.000 0.222 203 G C 0.712 175.367 174.900 -0.408 0.000 1.377 203 G CA 0.684 45.698 45.100 -0.143 0.000 0.942 203 G HN 1.303 nan 8.290 nan 0.000 0.671 204 L N 1.593 122.241 121.223 -0.958 0.000 1.970 204 L HA 0.076 4.418 4.340 0.003 0.000 0.212 204 L C 2.908 179.486 176.870 -0.487 0.000 1.071 204 L CA 3.511 57.725 54.840 -1.043 0.000 0.751 204 L CB -0.955 40.166 42.059 -1.564 0.000 0.889 204 L HN 0.487 nan 8.230 nan 0.000 0.432 205 S N -0.778 114.693 115.700 -0.381 0.000 2.365 205 S HA -0.198 4.274 4.470 0.003 0.000 0.225 205 S C 1.963 176.459 174.600 -0.174 0.000 1.039 205 S CA 1.624 59.684 58.200 -0.234 0.000 1.033 205 S CB -0.743 62.339 63.200 -0.197 0.000 0.887 205 S HN 0.378 nan 8.310 nan 0.000 0.447 206 V N 2.034 121.841 119.914 -0.178 0.000 2.490 206 V HA -0.155 3.967 4.120 0.003 0.000 0.250 206 V C 2.202 178.223 176.094 -0.122 0.000 1.061 206 V CA 1.548 63.761 62.300 -0.145 0.000 1.064 206 V CB -0.700 31.037 31.823 -0.143 0.000 0.670 206 V HN 0.476 nan 8.190 nan 0.000 0.461 207 M N -0.254 119.263 119.600 -0.139 0.000 2.229 207 M HA -0.117 4.365 4.480 0.003 0.000 0.264 207 M C 2.312 178.617 176.300 0.008 0.000 1.063 207 M CA 1.941 57.210 55.300 -0.052 0.000 1.114 207 M CB -0.467 32.112 32.600 -0.033 0.000 1.387 207 M HN 0.409 nan 8.290 nan 0.000 0.420 208 A N 0.753 123.549 122.820 -0.040 0.000 1.929 208 A HA -0.121 4.201 4.320 0.003 0.000 0.216 208 A C 1.676 179.278 177.584 0.031 0.000 1.176 208 A CA 1.643 53.689 52.037 0.015 0.000 0.628 208 A CB -0.945 18.055 19.000 -0.001 0.000 0.816 208 A HN 0.586 nan 8.150 nan 0.000 0.444 209 N N -0.477 118.211 118.700 -0.020 0.000 2.223 209 N HA -0.110 4.632 4.740 0.003 0.000 0.185 209 N C 1.773 177.264 175.510 -0.032 0.000 1.016 209 N CA 1.488 54.518 53.050 -0.034 0.000 0.863 209 N CB -0.279 38.151 38.487 -0.096 0.000 0.983 209 N HN 0.465 nan 8.380 nan 0.000 0.429 210 M N 0.243 119.838 119.600 -0.009 0.000 2.117 210 M HA -0.119 4.362 4.480 0.003 0.000 0.262 210 M C 2.018 178.450 176.300 0.220 0.000 1.065 210 M CA 1.157 56.508 55.300 0.085 0.000 1.114 210 M CB -0.123 32.631 32.600 0.257 0.000 1.361 210 M HN 0.013 nan 8.290 nan 0.000 0.408 211 V N 0.054 120.078 119.914 0.184 0.000 2.358 211 V HA -0.221 3.901 4.120 0.003 0.000 0.246 211 V C 2.237 178.441 176.094 0.183 0.000 1.047 211 V CA 2.002 64.420 62.300 0.196 0.000 1.035 211 V CB -0.693 31.224 31.823 0.157 0.000 0.658 211 V HN 0.428 nan 8.190 nan 0.000 0.452 212 E N 0.590 120.877 120.200 0.144 0.000 2.110 212 E HA -0.189 4.162 4.350 0.003 0.000 0.193 212 E C 2.131 178.835 176.600 0.174 0.000 0.988 212 E CA 2.047 58.532 56.400 0.142 0.000 0.804 212 E CB -0.392 29.374 29.700 0.110 0.000 0.745 212 E HN 0.595 nan 8.360 nan 0.000 0.458 213 T N 0.522 115.181 114.554 0.175 0.000 2.896 213 T HA 0.000 4.352 4.350 0.003 0.000 0.263 213 T C 1.802 176.737 174.700 0.392 0.000 1.050 213 T CA 0.965 63.211 62.100 0.242 0.000 1.140 213 T CB -0.158 68.806 68.868 0.161 0.000 0.877 213 T HN 0.121 nan 8.240 nan 0.000 0.457 214 L N 0.907 122.367 121.223 0.395 0.000 2.083 214 L HA -0.073 4.269 4.340 0.003 0.000 0.209 214 L C 2.977 180.036 176.870 0.316 0.000 1.083 214 L CA 1.169 56.222 54.840 0.355 0.000 0.752 214 L CB -0.544 41.703 42.059 0.315 0.000 0.899 214 L HN 0.129 nan 8.230 nan 0.000 0.433 215 R N 1.145 121.812 120.500 0.280 0.000 2.075 215 R HA -0.120 4.222 4.340 0.003 0.000 0.232 215 R C 2.177 178.677 176.300 0.333 0.000 1.126 215 R CA 1.413 57.683 56.100 0.284 0.000 0.963 215 R CB -0.455 29.988 30.300 0.239 0.000 0.858 215 R HN 0.351 nan 8.270 nan 0.000 0.435 216 L N 0.024 121.440 121.223 0.322 0.000 2.046 216 L HA -0.075 4.266 4.340 0.003 0.000 0.208 216 L C 2.675 179.794 176.870 0.416 0.000 1.077 216 L CA 1.533 56.594 54.840 0.367 0.000 0.747 216 L CB -0.903 41.368 42.059 0.352 0.000 0.896 216 L HN 0.366 nan 8.230 nan 0.000 0.432 217 G N -0.617 108.437 108.800 0.423 0.000 2.440 217 G HA2 -0.303 3.659 3.960 0.003 0.000 0.218 217 G HA3 -0.303 3.659 3.960 0.003 0.000 0.218 217 G C 1.372 176.245 174.900 -0.045 0.000 1.154 217 G CA 0.471 45.612 45.100 0.070 0.000 0.767 217 G HN 0.486 nan 8.290 nan 0.000 0.552 218 W N 1.823 123.111 121.300 -0.020 0.000 2.311 218 W HA -0.195 4.466 4.660 0.003 0.000 0.326 218 W C 2.475 178.960 176.519 -0.056 0.000 1.239 218 W CA 2.071 59.391 57.345 -0.041 0.000 1.258 218 W CB -0.687 28.781 29.460 0.012 0.000 1.165 218 W HN 0.313 nan 8.180 nan 0.000 0.466 219 S N 0.487 116.292 115.700 0.174 0.000 2.420 219 S HA -0.295 4.177 4.470 0.003 0.000 0.237 219 S C 1.348 175.861 174.600 -0.144 0.000 1.023 219 S CA 1.990 60.250 58.200 0.100 0.000 0.991 219 S CB -0.465 62.885 63.200 0.250 0.000 0.792 219 S HN 0.409 nan 8.310 nan 0.000 0.488 220 E N 1.882 121.915 120.200 -0.279 0.000 2.427 220 E HA -0.056 4.296 4.350 0.003 0.000 0.196 220 E C 0.632 176.609 176.600 -1.038 0.000 1.028 220 E CA 0.434 56.490 56.400 -0.573 0.000 0.864 220 E CB -0.312 29.177 29.700 -0.352 0.000 0.813 220 E HN 0.301 nan 8.360 nan 0.000 0.514 221 N N -0.223 118.008 118.700 -0.781 0.000 2.747 221 N HA -0.195 4.547 4.740 0.003 0.000 0.249 221 N C -1.097 174.091 175.510 -0.536 0.000 1.107 221 N CA 0.637 53.298 53.050 -0.648 0.000 0.707 221 N CB -1.764 36.418 38.487 -0.509 0.000 1.054 221 N HN 0.319 nan 8.380 nan 0.000 0.555 222 L N 0.026 120.907 121.223 -0.571 0.000 2.506 222 L HA 0.118 4.459 4.340 0.003 0.000 0.281 222 L C -1.230 175.401 176.870 -0.397 0.000 1.228 222 L CA -1.042 53.486 54.840 -0.520 0.000 0.850 222 L CB -0.042 41.640 42.059 -0.628 0.000 1.110 222 L HN 0.121 nan 8.230 nan 0.000 0.496 223 P HA -0.023 nan 4.420 nan 0.000 0.267 223 P C 0.815 177.975 177.300 -0.232 0.000 1.200 223 P CA -0.059 62.895 63.100 -0.244 0.000 0.772 223 P CB 0.498 32.079 31.700 -0.198 0.000 0.855 224 L N 1.619 122.738 121.223 -0.173 0.000 2.127 224 L HA -0.215 4.127 4.340 0.003 0.000 0.211 224 L C 2.234 179.024 176.870 -0.133 0.000 1.089 224 L CA 2.226 56.997 54.840 -0.115 0.000 0.757 224 L CB -1.041 40.991 42.059 -0.045 0.000 0.899 224 L HN 0.473 nan 8.230 nan 0.000 0.434 225 S N -0.972 114.647 115.700 -0.134 0.000 2.474 225 S HA -0.198 4.273 4.470 0.003 0.000 0.235 225 S C 1.699 176.140 174.600 -0.266 0.000 0.997 225 S CA 0.803 58.922 58.200 -0.136 0.000 0.949 225 S CB -0.147 63.002 63.200 -0.084 0.000 0.766 225 S HN 0.542 nan 8.310 nan 0.000 0.517 226 Q N -0.465 119.146 119.800 -0.316 0.000 2.319 226 Q HA 0.360 4.701 4.340 0.003 0.000 0.209 226 Q C 1.550 177.245 176.000 -0.509 0.000 0.884 226 Q CA -0.033 55.521 55.803 -0.416 0.000 0.938 226 Q CB 0.255 28.794 28.738 -0.333 0.000 1.098 226 Q HN 0.525 nan 8.270 nan 0.000 0.517 227 L N -0.361 120.608 121.223 -0.423 0.000 2.115 227 L HA 0.302 4.644 4.340 0.003 0.000 0.200 227 L C 0.542 177.139 176.870 -0.455 0.000 1.094 227 L CA 1.635 56.278 54.840 -0.329 0.000 0.769 227 L CB -0.105 41.863 42.059 -0.151 0.000 0.931 227 L HN -0.085 nan 8.230 nan 0.000 0.455 228 A N -1.918 120.692 122.820 -0.350 0.000 3.253 228 A HA 0.329 4.650 4.320 0.003 0.000 0.290 228 A C -0.744 176.849 177.584 0.014 0.000 0.950 228 A CA -0.445 51.404 52.037 -0.313 0.000 0.986 228 A CB -0.811 18.182 19.000 -0.012 0.000 1.104 228 A HN 0.503 nan 8.150 nan 0.000 0.481 229 W N -0.140 121.071 121.300 -0.148 0.000 5.770 229 W HA -0.289 4.372 4.660 0.002 0.000 0.389 229 W C 1.207 177.683 176.519 -0.072 0.000 1.469 229 W CA 1.179 58.458 57.345 -0.110 0.000 0.975 229 W CB -2.076 27.309 29.460 -0.124 0.000 2.622 229 W HN 1.636 nan 8.180 nan 0.000 1.500 230 G N -0.899 107.925 108.800 0.040 0.000 2.220 230 G HA2 -0.416 3.545 3.960 0.003 0.000 0.269 230 G HA3 -0.416 3.545 3.960 0.003 0.000 0.269 230 G C 1.275 176.209 174.900 0.056 0.000 0.977 230 G CA 0.916 46.039 45.100 0.038 0.000 0.634 230 G HN 0.338 nan 8.290 nan 0.000 0.539 231 K N -0.327 120.121 120.400 0.081 0.000 2.366 231 K HA 0.242 4.564 4.320 0.003 0.000 0.198 231 K C 1.093 177.726 176.600 0.056 0.000 1.044 231 K CA 0.461 56.789 56.287 0.068 0.000 0.973 231 K CB 0.552 33.101 32.500 0.082 0.000 0.767 231 K HN 0.506 nan 8.250 nan 0.000 0.475 232 I N 0.756 121.366 120.570 0.068 0.000 2.355 232 I HA 0.118 4.290 4.170 0.003 0.000 0.288 232 I C 0.394 176.600 176.117 0.148 0.000 0.999 232 I CA -0.283 61.062 61.300 0.074 0.000 1.163 232 I CB 1.801 39.852 38.000 0.085 0.000 1.316 232 I HN -0.073 nan 8.210 nan 0.000 0.454 233 A N 6.179 129.072 122.820 0.121 0.000 2.427 233 A HA 0.242 4.564 4.320 0.003 0.000 0.225 233 A C 0.223 177.956 177.584 0.250 0.000 1.257 233 A CA 0.010 52.163 52.037 0.193 0.000 0.985 233 A CB 0.502 19.560 19.000 0.096 0.000 1.136 233 A HN 0.678 nan 8.150 nan 0.000 0.538 234 Q N -2.351 117.459 119.800 0.016 0.000 2.462 234 Q HA 0.691 5.033 4.340 0.003 0.000 0.285 234 Q C 0.414 176.033 176.000 -0.634 0.000 1.035 234 Q CA -0.222 55.531 55.803 -0.082 0.000 0.799 234 Q CB 1.532 30.271 28.738 0.001 0.000 1.452 234 Q HN 0.240 nan 8.270 nan 0.000 0.404 235 A N 1.655 124.044 122.820 -0.719 0.000 1.997 235 A HA -0.256 4.066 4.320 0.003 0.000 0.221 235 A C 2.037 179.263 177.584 -0.598 0.000 1.172 235 A CA 2.726 54.175 52.037 -0.980 0.000 0.645 235 A CB -0.897 17.858 19.000 -0.408 0.000 0.813 235 A HN 0.927 nan 8.150 nan 0.000 0.454 236 S N -0.717 114.775 115.700 -0.347 0.000 2.453 236 S HA -0.178 4.294 4.470 0.003 0.000 0.231 236 S C 1.795 176.269 174.600 -0.211 0.000 1.005 236 S CA 1.113 59.178 58.200 -0.225 0.000 0.949 236 S CB -0.444 62.675 63.200 -0.134 0.000 0.774 236 S HN 0.713 nan 8.310 nan 0.000 0.510 237 Q N 0.521 120.171 119.800 -0.249 0.000 2.119 237 Q HA 0.013 4.355 4.340 0.003 0.000 0.201 237 Q C 1.975 177.871 176.000 -0.173 0.000 0.972 237 Q CA 1.253 56.950 55.803 -0.176 0.000 0.847 237 Q CB -0.336 28.323 28.738 -0.132 0.000 0.903 237 Q HN 0.493 nan 8.270 nan 0.000 0.433 238 I N 0.633 121.020 120.570 -0.306 0.000 2.179 238 I HA -0.217 3.954 4.170 0.003 0.000 0.242 238 I C 2.128 178.163 176.117 -0.137 0.000 1.088 238 I CA 1.510 62.675 61.300 -0.224 0.000 1.357 238 I CB -1.500 36.276 38.000 -0.372 0.000 1.051 238 I HN 0.198 nan 8.210 nan 0.000 0.409 239 T N 1.481 115.921 114.554 -0.189 0.000 2.778 239 T HA -0.151 4.201 4.350 0.003 0.000 0.269 239 T C 1.862 176.534 174.700 -0.046 0.000 1.050 239 T CA 1.587 63.616 62.100 -0.119 0.000 1.137 239 T CB -0.252 68.522 68.868 -0.157 0.000 0.860 239 T HN 0.485 nan 8.240 nan 0.000 0.468 240 A N 0.466 123.257 122.820 -0.049 0.000 2.123 240 A HA 0.260 4.582 4.320 0.003 0.000 0.214 240 A C 2.094 179.692 177.584 0.024 0.000 1.152 240 A CA 0.535 52.564 52.037 -0.012 0.000 0.728 240 A CB -0.411 18.576 19.000 -0.022 0.000 0.814 240 A HN 0.497 nan 8.150 nan 0.000 0.464 241 L N -0.751 120.491 121.223 0.032 0.000 2.375 241 L HA 0.063 4.404 4.340 0.003 0.000 0.215 241 L C 2.008 178.932 176.870 0.089 0.000 1.108 241 L CA 0.191 55.078 54.840 0.078 0.000 0.830 241 L CB -0.348 41.770 42.059 0.098 0.000 0.959 241 L HN 0.319 nan 8.230 nan 0.000 0.457 242 L N 0.278 121.544 121.223 0.072 0.000 2.191 242 L HA -0.118 4.224 4.340 0.003 0.000 0.212 242 L C -0.320 176.597 176.870 0.078 0.000 1.103 242 L CA 0.934 55.825 54.840 0.084 0.000 0.769 242 L CB -1.582 40.535 42.059 0.096 0.000 0.908 242 L HN 0.231 nan 8.230 nan 0.000 0.438 243 P HA -0.166 nan 4.420 nan 0.000 0.219 243 P C 1.813 179.171 177.300 0.097 0.000 1.146 243 P CA 1.213 64.359 63.100 0.078 0.000 0.808 243 P CB 0.056 31.802 31.700 0.078 0.000 0.779 244 L N -1.736 119.557 121.223 0.116 0.000 2.191 244 L HA -0.160 4.181 4.340 0.003 0.000 0.212 244 L C 2.247 179.163 176.870 0.076 0.000 1.103 244 L CA 0.911 55.819 54.840 0.114 0.000 0.769 244 L CB -0.831 41.308 42.059 0.134 0.000 0.908 244 L HN 0.029 nan 8.230 nan 0.000 0.438 245 L N -1.092 120.181 121.223 0.084 0.000 2.127 245 L HA -0.062 4.279 4.340 0.003 0.000 0.203 245 L C 2.392 179.327 176.870 0.108 0.000 1.080 245 L CA 1.825 56.724 54.840 0.099 0.000 0.768 245 L CB -0.706 41.397 42.059 0.074 0.000 0.924 245 L HN 0.045 nan 8.230 nan 0.000 0.444 246 T N -0.468 114.115 114.554 0.048 0.000 2.759 246 T HA -0.221 4.130 4.350 0.003 0.000 0.269 246 T C 1.707 176.453 174.700 0.076 0.000 1.042 246 T CA 1.716 63.834 62.100 0.030 0.000 1.140 246 T CB -0.122 68.748 68.868 0.003 0.000 0.864 246 T HN 0.375 nan 8.240 nan 0.000 0.455 247 E N 1.494 121.735 120.200 0.069 0.000 2.051 247 E HA -0.095 4.256 4.350 0.003 0.000 0.192 247 E C 2.137 178.749 176.600 0.021 0.000 0.991 247 E CA 1.180 57.614 56.400 0.057 0.000 0.799 247 E CB -0.373 29.376 29.700 0.081 0.000 0.748 247 E HN 0.469 nan 8.360 nan 0.000 0.449 248 N N -1.324 117.379 118.700 0.004 0.000 2.166 248 N HA -0.183 4.559 4.740 0.003 0.000 0.186 248 N C 1.542 177.032 175.510 -0.033 0.000 1.019 248 N CA 0.968 53.988 53.050 -0.049 0.000 0.856 248 N CB -0.115 38.329 38.487 -0.071 0.000 0.993 248 N HN 0.193 nan 8.380 nan 0.000 0.426 249 Y N 1.886 122.145 120.300 -0.068 0.000 2.128 249 Y HA -0.190 4.361 4.550 0.003 0.000 0.284 249 Y C 2.230 178.088 175.900 -0.069 0.000 1.154 249 Y CA 1.359 59.417 58.100 -0.070 0.000 1.149 249 Y CB -0.554 37.856 38.460 -0.082 0.000 0.976 249 Y HN 0.100 nan 8.280 nan 0.000 0.505 250 D N -0.181 120.261 120.400 0.070 0.000 2.158 250 D HA -0.160 4.482 4.640 0.003 0.000 0.197 250 D C 1.645 177.941 176.300 -0.006 0.000 0.995 250 D CA 1.381 55.392 54.000 0.018 0.000 0.846 250 D CB -0.304 40.507 40.800 0.020 0.000 0.941 250 D HN 0.333 nan 8.370 nan 0.000 0.456 251 L N -0.041 121.167 121.223 -0.025 0.000 2.628 251 L HA 0.136 4.478 4.340 0.003 0.000 0.229 251 L C 1.493 178.321 176.870 -0.070 0.000 1.137 251 L CA -0.057 54.760 54.840 -0.038 0.000 0.909 251 L CB -0.011 42.024 42.059 -0.041 0.000 1.137 251 L HN 0.008 nan 8.230 nan 0.000 0.470 252 S N -1.857 113.778 115.700 -0.108 0.000 4.163 252 S HA 0.057 4.528 4.470 0.003 0.000 0.164 252 S C 1.184 175.704 174.600 -0.133 0.000 0.896 252 S CA -0.014 58.104 58.200 -0.137 0.000 1.125 252 S CB -0.073 63.001 63.200 -0.211 0.000 1.698 252 S HN 0.167 nan 8.310 nan 0.000 0.817 253 N N 2.539 121.108 118.700 -0.218 0.000 2.223 253 N HA 0.006 4.748 4.740 0.003 0.000 0.185 253 N C 0.344 175.813 175.510 -0.069 0.000 1.016 253 N CA 1.433 54.391 53.050 -0.155 0.000 0.863 253 N CB -0.162 38.193 38.487 -0.220 0.000 0.983 253 N HN 0.469 nan 8.380 nan 0.000 0.429 254 D N 0.288 120.658 120.400 -0.049 0.000 2.328 254 D HA 0.049 4.691 4.640 0.003 0.000 0.226 254 D C -0.275 176.015 176.300 -0.017 0.000 1.066 254 D CA 0.155 54.141 54.000 -0.024 0.000 0.861 254 D CB 0.244 41.034 40.800 -0.017 0.000 0.912 254 D HN 0.014 nan 8.370 nan 0.000 0.521 255 V N 2.214 122.120 119.914 -0.014 0.000 2.508 255 V HA -0.060 4.062 4.120 0.003 0.000 0.281 255 V C 1.673 177.782 176.094 0.026 0.000 1.041 255 V CA -0.330 61.980 62.300 0.016 0.000 1.016 255 V CB 1.448 33.289 31.823 0.032 0.000 0.984 255 V HN 0.005 nan 8.190 nan 0.000 0.478 256 L N 5.750 126.998 121.223 0.041 0.000 1.997 256 L HA -0.214 4.127 4.340 0.003 0.000 0.216 256 L C 2.017 178.915 176.870 0.046 0.000 1.074 256 L CA 2.446 57.310 54.840 0.040 0.000 0.763 256 L CB -1.070 41.020 42.059 0.052 0.000 0.890 256 L HN 0.790 nan 8.230 nan 0.000 0.434 257 Y N 0.188 120.485 120.300 -0.006 0.000 2.114 257 Y HA -0.317 4.235 4.550 0.003 0.000 0.282 257 Y C 2.428 178.324 175.900 -0.007 0.000 1.165 257 Y CA 2.677 60.773 58.100 -0.006 0.000 1.148 257 Y CB -0.946 37.510 38.460 -0.006 0.000 0.972 257 Y HN 0.304 nan 8.280 nan 0.000 0.504 258 T N 0.770 115.242 114.554 -0.138 0.000 2.708 258 T HA -0.191 4.160 4.350 0.003 0.000 0.266 258 T C 2.143 176.721 174.700 -0.202 0.000 1.037 258 T CA 1.682 63.663 62.100 -0.199 0.000 1.146 258 T CB -0.936 67.907 68.868 -0.042 0.000 0.865 258 T HN 0.494 nan 8.240 nan 0.000 0.435 259 A N 1.274 124.024 122.820 -0.116 0.000 1.972 259 A HA -0.164 4.157 4.320 0.003 0.000 0.219 259 A C 2.314 179.834 177.584 -0.107 0.000 1.169 259 A CA 1.468 53.455 52.037 -0.082 0.000 0.635 259 A CB -0.620 18.355 19.000 -0.041 0.000 0.810 259 A HN 0.548 nan 8.150 nan 0.000 0.446 260 Q N -0.563 119.147 119.800 -0.149 0.000 2.046 260 Q HA -0.144 4.198 4.340 0.003 0.000 0.200 260 Q C 1.995 177.881 176.000 -0.190 0.000 0.975 260 Q CA 1.344 57.060 55.803 -0.144 0.000 0.836 260 Q CB -0.145 28.517 28.738 -0.127 0.000 0.896 260 Q HN 0.436 nan 8.270 nan 0.000 0.428 261 K N 0.620 120.820 120.400 -0.334 0.000 2.025 261 K HA -0.076 4.246 4.320 0.003 0.000 0.207 261 K C 1.888 178.395 176.600 -0.154 0.000 1.049 261 K CA 1.217 57.337 56.287 -0.278 0.000 0.933 261 K CB -0.096 32.138 32.500 -0.443 0.000 0.714 261 K HN 0.177 nan 8.250 nan 0.000 0.438 262 R N -0.668 119.749 120.500 -0.139 0.000 2.300 262 R HA 0.086 4.428 4.340 0.003 0.000 0.199 262 R C 1.825 178.106 176.300 -0.032 0.000 0.920 262 R CA 0.561 56.623 56.100 -0.064 0.000 1.046 262 R CB 0.415 30.684 30.300 -0.051 0.000 0.984 262 R HN 0.216 nan 8.270 nan 0.000 0.493 263 G N -0.655 108.118 108.800 -0.045 0.000 2.692 263 G HA2 -0.056 3.906 3.960 0.003 0.000 0.201 263 G HA3 -0.056 3.906 3.960 0.003 0.000 0.201 263 G C 1.153 176.039 174.900 -0.024 0.000 1.063 263 G CA -0.190 44.902 45.100 -0.013 0.000 0.790 263 G HN 0.057 nan 8.290 nan 0.000 0.599 264 S N 0.567 116.239 115.700 -0.046 0.000 2.380 264 S HA -0.190 4.282 4.470 0.003 0.000 0.229 264 S C 2.366 176.935 174.600 -0.051 0.000 1.043 264 S CA 1.440 59.612 58.200 -0.046 0.000 1.038 264 S CB -0.404 62.765 63.200 -0.052 0.000 0.872 264 S HN 0.204 nan 8.310 nan 0.000 0.456 265 V N 1.362 121.237 119.914 -0.065 0.000 2.407 265 V HA -0.105 4.016 4.120 0.003 0.000 0.248 265 V C 1.977 178.016 176.094 -0.092 0.000 1.055 265 V CA 1.630 63.875 62.300 -0.092 0.000 1.049 265 V CB -0.276 31.468 31.823 -0.131 0.000 0.662 265 V HN 0.443 nan 8.190 nan 0.000 0.455 266 L N -0.545 120.640 121.223 -0.063 0.000 2.095 266 L HA 0.059 4.401 4.340 0.003 0.000 0.204 266 L C 2.124 178.992 176.870 -0.004 0.000 1.080 266 L CA 2.132 56.952 54.840 -0.033 0.000 0.759 266 L CB -0.755 41.331 42.059 0.046 0.000 0.914 266 L HN 0.374 nan 8.230 nan 0.000 0.439 267 L N 0.232 121.453 121.223 -0.003 0.000 2.017 267 L HA -0.213 4.128 4.340 0.003 0.000 0.208 267 L C 2.238 179.092 176.870 -0.026 0.000 1.073 267 L CA 2.245 57.080 54.840 -0.008 0.000 0.745 267 L CB -1.091 40.958 42.059 -0.017 0.000 0.894 267 L HN 0.548 nan 8.230 nan 0.000 0.432 268 N N -0.527 118.151 118.700 -0.036 0.000 2.223 268 N HA -0.153 4.589 4.740 0.003 0.000 0.185 268 N C 1.743 177.231 175.510 -0.038 0.000 1.016 268 N CA 1.343 54.369 53.050 -0.040 0.000 0.863 268 N CB -0.163 38.297 38.487 -0.045 0.000 0.983 268 N HN 0.487 nan 8.380 nan 0.000 0.429 269 A N -0.017 122.777 122.820 -0.044 0.000 1.968 269 A HA -0.029 4.293 4.320 0.003 0.000 0.217 269 A C 2.171 179.748 177.584 -0.013 0.000 1.169 269 A CA 1.025 53.036 52.037 -0.044 0.000 0.638 269 A CB -0.405 18.552 19.000 -0.072 0.000 0.812 269 A HN 0.386 nan 8.150 nan 0.000 0.446 270 M N -0.536 119.065 119.600 0.000 0.000 2.123 270 M HA 0.003 4.484 4.480 0.003 0.000 0.263 270 M C 2.018 178.323 176.300 0.009 0.000 1.069 270 M CA 1.167 56.479 55.300 0.021 0.000 1.133 270 M CB -0.450 32.169 32.600 0.033 0.000 1.356 270 M HN 0.341 nan 8.290 nan 0.000 0.415 271 L N -0.077 121.136 121.223 -0.017 0.000 2.042 271 L HA -0.263 4.078 4.340 0.003 0.000 0.210 271 L C 1.881 178.760 176.870 0.014 0.000 1.076 271 L CA 1.064 55.889 54.840 -0.025 0.000 0.749 271 L CB -1.098 40.926 42.059 -0.059 0.000 0.893 271 L HN 0.302 nan 8.230 nan 0.000 0.432 272 D N 0.272 120.675 120.400 0.006 0.000 2.218 272 D HA -0.118 4.524 4.640 0.003 0.000 0.204 272 D C 2.149 178.466 176.300 0.028 0.000 0.976 272 D CA 1.414 55.424 54.000 0.016 0.000 0.853 272 D CB -0.246 40.549 40.800 -0.008 0.000 0.939 272 D HN 0.382 nan 8.370 nan 0.000 0.481 273 G N 0.210 109.026 108.800 0.027 0.000 2.448 273 G HA2 -0.132 3.829 3.960 0.003 0.000 0.218 273 G HA3 -0.132 3.829 3.960 0.003 0.000 0.218 273 G C 1.564 176.497 174.900 0.055 0.000 1.135 273 G CA 0.184 45.304 45.100 0.032 0.000 0.784 273 G HN 0.284 nan 8.290 nan 0.000 0.543 274 V N -0.069 119.896 119.914 0.085 0.000 3.506 274 V HA 0.277 4.399 4.120 0.003 0.000 0.263 274 V C 1.085 177.306 176.094 0.211 0.000 1.203 274 V CA 0.131 62.511 62.300 0.134 0.000 1.133 274 V CB -0.277 31.636 31.823 0.150 0.000 0.802 274 V HN 0.182 nan 8.190 nan 0.000 0.459 275 K N 1.706 122.230 120.400 0.207 0.000 2.319 275 K HA 0.216 4.538 4.320 0.003 0.000 0.265 275 K C -2.328 174.291 176.600 0.031 0.000 1.000 275 K CA -1.350 55.061 56.287 0.208 0.000 0.943 275 K CB 0.122 32.726 32.500 0.173 0.000 0.950 275 K HN 0.171 nan 8.250 nan 0.000 0.485 276 P HA -0.051 nan 4.420 nan 0.000 0.269 276 P C -0.785 176.494 177.300 -0.036 0.000 1.217 276 P CA 0.306 63.358 63.100 -0.081 0.000 0.783 276 P CB 0.425 32.048 31.700 -0.127 0.000 0.898 277 E N -2.876 117.301 120.200 -0.038 0.000 3.070 277 E HA -0.216 4.135 4.350 0.003 0.000 0.285 277 E C 0.151 176.735 176.600 -0.026 0.000 0.972 277 E CA 1.110 57.492 56.400 -0.030 0.000 0.915 277 E CB -2.499 27.186 29.700 -0.025 0.000 1.466 277 E HN 0.619 nan 8.360 nan 0.000 0.432 278 A N 0.558 123.364 122.820 -0.024 0.000 2.425 278 A HA 0.469 4.791 4.320 0.003 0.000 0.242 278 A C 0.520 178.076 177.584 -0.046 0.000 1.077 278 A CA 0.623 52.645 52.037 -0.026 0.000 0.781 278 A CB 0.905 19.897 19.000 -0.013 0.000 1.020 278 A HN 0.243 nan 8.150 nan 0.000 0.494 279 S N 2.133 117.796 115.700 -0.062 0.000 2.519 279 S HA 0.671 5.143 4.470 0.003 0.000 0.309 279 S C -2.353 172.165 174.600 -0.137 0.000 1.100 279 S CA -1.329 56.815 58.200 -0.094 0.000 1.059 279 S CB 0.970 64.115 63.200 -0.092 0.000 1.008 279 S HN 0.679 nan 8.310 nan 0.000 0.478 280 P HA 0.274 nan 4.420 nan 0.000 0.277 280 P C -0.983 176.258 177.300 -0.099 0.000 1.271 280 P CA -0.696 62.298 63.100 -0.175 0.000 0.795 280 P CB 0.418 31.946 31.700 -0.287 0.000 1.101 281 N N 0.599 119.253 118.700 -0.077 0.000 2.482 281 N HA 0.268 5.010 4.740 0.003 0.000 0.242 281 N C -0.753 174.743 175.510 -0.022 0.000 1.100 281 N CA -0.247 52.777 53.050 -0.044 0.000 0.946 281 N CB -0.722 37.741 38.487 -0.041 0.000 1.227 281 N HN 0.262 nan 8.380 nan 0.000 0.508 282 V N 1.692 121.607 119.914 0.002 0.000 3.114 282 V HA 0.598 4.720 4.120 0.003 0.000 0.308 282 V C 0.915 177.044 176.094 0.058 0.000 1.168 282 V CA -0.972 61.354 62.300 0.044 0.000 1.015 282 V CB 1.971 33.847 31.823 0.088 0.000 1.050 282 V HN 0.256 nan 8.190 nan 0.000 0.433 283 R N 0.124 120.676 120.500 0.086 0.000 2.153 283 R HA 0.135 4.477 4.340 0.003 0.000 0.218 283 R C -0.206 176.169 176.300 0.126 0.000 1.072 283 R CA 0.878 57.014 56.100 0.060 0.000 0.990 283 R CB -0.028 30.295 30.300 0.038 0.000 0.889 283 R HN 0.841 nan 8.270 nan 0.000 0.452 284 W N 1.008 122.290 121.300 -0.031 0.000 2.687 284 W HA 0.352 5.014 4.660 0.003 0.000 0.328 284 W C -1.708 174.843 176.519 0.053 0.000 1.012 284 W CA -2.348 54.982 57.345 -0.024 0.000 1.262 284 W CB 0.479 29.943 29.460 0.007 0.000 1.331 284 W HN -0.194 nan 8.180 nan 0.000 0.433 285 L N 8.131 129.559 121.223 0.343 0.000 2.265 285 L HA 0.573 4.915 4.340 0.003 0.000 0.289 285 L C -1.473 175.491 176.870 0.156 0.000 1.033 285 L CA -0.563 54.389 54.840 0.187 0.000 0.814 285 L CB 0.961 43.119 42.059 0.164 0.000 1.203 285 L HN 0.324 nan 8.230 nan 0.000 0.423 286 L N 6.615 127.811 121.223 -0.045 0.000 2.298 286 L HA 0.590 4.931 4.340 0.003 0.000 0.284 286 L C -1.413 175.470 176.870 0.023 0.000 1.013 286 L CA -0.244 54.557 54.840 -0.064 0.000 0.824 286 L CB 1.258 43.071 42.059 -0.410 0.000 1.221 286 L HN 0.566 nan 8.230 nan 0.000 0.418 287 L N 6.098 127.380 121.223 0.099 0.000 2.313 287 L HA 0.656 4.998 4.340 0.003 0.000 0.283 287 L C -0.791 176.078 176.870 -0.001 0.000 1.013 287 L CA -0.932 53.995 54.840 0.145 0.000 0.816 287 L CB 1.866 44.101 42.059 0.293 0.000 1.236 287 L HN 0.280 nan 8.230 nan 0.000 0.419 288 V N 2.669 122.502 119.914 -0.135 0.000 2.409 288 V HA 0.872 4.994 4.120 0.003 0.000 0.291 288 V C 0.176 175.920 176.094 -0.584 0.000 1.020 288 V CA -0.087 62.055 62.300 -0.263 0.000 0.848 288 V CB 1.139 32.842 31.823 -0.199 0.000 0.990 288 V HN 1.026 nan 8.190 nan 0.000 0.430 289 A N 4.094 126.541 122.820 -0.622 0.000 4.834 289 A HA 0.776 5.097 4.320 0.003 0.000 0.203 289 A C -0.935 176.170 177.584 -0.798 0.000 0.816 289 A CA -0.501 50.944 52.037 -0.987 0.000 0.730 289 A CB 1.165 19.423 19.000 -1.236 0.000 1.852 289 A HN 0.724 nan 8.150 nan 0.000 0.922 290 H N 0.176 119.169 119.070 -0.128 0.000 2.710 290 H HA 0.292 4.850 4.556 0.003 0.000 0.361 290 H C -0.081 175.278 175.328 0.052 0.000 1.175 290 H CA 0.211 56.246 56.048 -0.023 0.000 1.206 290 H CB 1.237 30.995 29.762 -0.006 0.000 1.750 290 H HN 0.778 nan 8.280 nan 0.000 0.553 291 D N -0.002 120.525 120.400 0.212 0.000 2.158 291 D HA -0.206 4.436 4.640 0.003 0.000 0.197 291 D C 1.584 178.052 176.300 0.280 0.000 0.995 291 D CA 2.067 56.202 54.000 0.225 0.000 0.846 291 D CB -0.834 40.101 40.800 0.225 0.000 0.941 291 D HN 0.629 nan 8.370 nan 0.000 0.456 292 T N -1.353 113.347 114.554 0.244 0.000 2.788 292 T HA -0.205 4.147 4.350 0.003 0.000 0.268 292 T C 1.663 176.455 174.700 0.154 0.000 1.044 292 T CA 1.532 63.726 62.100 0.156 0.000 1.139 292 T CB -0.933 67.959 68.868 0.041 0.000 0.867 292 T HN 0.266 nan 8.240 nan 0.000 0.454 293 N N 1.522 120.333 118.700 0.186 0.000 2.120 293 N HA 0.054 4.796 4.740 0.003 0.000 0.188 293 N C 1.823 177.433 175.510 0.166 0.000 1.024 293 N CA 1.312 54.474 53.050 0.186 0.000 0.852 293 N CB -0.475 38.155 38.487 0.238 0.000 1.003 293 N HN 0.377 nan 8.380 nan 0.000 0.424 294 I N 0.587 121.262 120.570 0.176 0.000 2.353 294 I HA -0.161 4.010 4.170 0.003 0.000 0.248 294 I C 2.336 178.545 176.117 0.154 0.000 1.119 294 I CA 0.597 62.010 61.300 0.188 0.000 1.417 294 I CB -0.249 37.889 38.000 0.229 0.000 1.078 294 I HN 0.187 nan 8.210 nan 0.000 0.421 295 A N 0.616 123.527 122.820 0.151 0.000 1.898 295 A HA -0.168 4.153 4.320 0.003 0.000 0.216 295 A C 2.342 179.955 177.584 0.048 0.000 1.181 295 A CA 1.364 53.461 52.037 0.099 0.000 0.620 295 A CB -0.469 18.697 19.000 0.277 0.000 0.819 295 A HN 0.299 nan 8.150 nan 0.000 0.442 296 M N -0.828 118.809 119.600 0.062 0.000 2.132 296 M HA -0.112 4.370 4.480 0.003 0.000 0.263 296 M C 2.094 178.412 176.300 0.031 0.000 1.065 296 M CA 1.239 56.555 55.300 0.027 0.000 1.122 296 M CB -0.386 32.227 32.600 0.021 0.000 1.365 296 M HN 0.242 nan 8.290 nan 0.000 0.411 297 V N 1.052 121.005 119.914 0.064 0.000 2.295 297 V HA -0.275 3.847 4.120 0.003 0.000 0.246 297 V C 2.391 178.528 176.094 0.072 0.000 1.049 297 V CA 2.303 64.644 62.300 0.068 0.000 1.024 297 V CB -0.817 31.069 31.823 0.104 0.000 0.648 297 V HN 0.534 nan 8.190 nan 0.000 0.447 298 R N 0.266 120.817 120.500 0.085 0.000 2.115 298 R HA -0.082 4.259 4.340 0.003 0.000 0.230 298 R C 1.957 178.268 176.300 0.019 0.000 1.111 298 R CA 1.869 58.027 56.100 0.096 0.000 0.976 298 R CB -1.705 28.587 30.300 -0.013 0.000 0.870 298 R HN 0.355 nan 8.270 nan 0.000 0.445 299 T N 1.402 115.938 114.554 -0.030 0.000 2.746 299 T HA 0.033 4.384 4.350 0.003 0.000 0.267 299 T C 1.650 176.357 174.700 0.010 0.000 1.039 299 T CA 1.478 63.564 62.100 -0.023 0.000 1.142 299 T CB -0.188 68.661 68.868 -0.031 0.000 0.866 299 T HN 0.131 nan 8.240 nan 0.000 0.444 300 L N 0.122 121.351 121.223 0.010 0.000 2.093 300 L HA 0.023 4.364 4.340 0.003 0.000 0.208 300 L C 2.507 179.383 176.870 0.010 0.000 1.085 300 L CA 1.113 55.956 54.840 0.005 0.000 0.755 300 L CB -0.464 41.591 42.059 -0.007 0.000 0.904 300 L HN 0.311 nan 8.230 nan 0.000 0.435 301 M N -0.955 118.655 119.600 0.017 0.000 2.557 301 M HA -0.120 4.362 4.480 0.003 0.000 0.259 301 M C 0.694 177.044 176.300 0.083 0.000 1.086 301 M CA 0.652 55.940 55.300 -0.020 0.000 1.096 301 M CB -0.345 32.231 32.600 -0.041 0.000 1.424 301 M HN 0.340 nan 8.290 nan 0.000 0.488 302 N N 0.579 119.350 118.700 0.119 0.000 2.735 302 N HA -0.216 4.526 4.740 0.003 0.000 0.248 302 N C -1.008 174.706 175.510 0.340 0.000 1.083 302 N CA -0.193 52.963 53.050 0.176 0.000 0.703 302 N CB -0.530 38.058 38.487 0.168 0.000 1.005 302 N HN 0.203 nan 8.380 nan 0.000 0.550 303 F N 1.701 121.722 119.950 0.119 0.000 2.332 303 F HA 0.505 5.034 4.527 0.003 0.000 0.368 303 F C -0.202 175.640 175.800 0.070 0.000 1.110 303 F CA -1.118 57.031 58.000 0.249 0.000 1.087 303 F CB 1.154 40.306 39.000 0.254 0.000 1.235 303 F HN -0.057 nan 8.300 nan 0.000 0.470 304 S N 6.542 122.335 115.700 0.155 0.000 2.475 304 S HA 0.762 5.234 4.470 0.003 0.000 0.298 304 S C -1.238 173.261 174.600 -0.168 0.000 1.119 304 S CA -0.341 57.720 58.200 -0.231 0.000 1.085 304 S CB 0.480 63.630 63.200 -0.083 0.000 1.028 304 S HN 0.626 nan 8.310 nan 0.000 0.489 305 W N 2.803 123.922 121.300 -0.301 0.000 3.029 305 W HA 0.726 5.387 4.660 0.003 0.000 0.339 305 W C -1.098 175.362 176.519 -0.097 0.000 1.198 305 W CA -0.995 56.240 57.345 -0.183 0.000 1.148 305 W CB 0.779 30.070 29.460 -0.281 0.000 1.451 305 W HN 0.573 nan 8.180 nan 0.000 0.564 306 Q N 2.119 122.112 119.800 0.323 0.000 2.309 306 Q HA 0.493 4.834 4.340 0.003 0.000 0.254 306 Q C -1.945 174.229 176.000 0.289 0.000 0.938 306 Q CA -0.436 55.528 55.803 0.268 0.000 0.789 306 Q CB 1.425 30.246 28.738 0.139 0.000 1.313 306 Q HN 0.738 nan 8.270 nan 0.000 0.438 307 L N 4.757 126.190 121.223 0.351 0.000 2.343 307 L HA 0.617 4.959 4.340 0.003 0.000 0.275 307 L C -2.051 174.987 176.870 0.281 0.000 1.056 307 L CA -2.391 52.631 54.840 0.303 0.000 0.804 307 L CB 1.202 43.459 42.059 0.329 0.000 1.203 307 L HN 0.543 nan 8.230 nan 0.000 0.440 308 P HA 0.001 nan 4.420 nan 0.000 0.261 308 P C 0.721 178.035 177.300 0.024 0.000 1.173 308 P CA 0.837 63.993 63.100 0.093 0.000 0.760 308 P CB 0.557 32.295 31.700 0.062 0.000 0.783 309 G N 0.702 109.470 108.800 -0.055 0.000 2.179 309 G HA2 -0.245 3.717 3.960 0.003 0.000 0.260 309 G HA3 -0.245 3.717 3.960 0.003 0.000 0.260 309 G C -0.328 174.352 174.900 -0.368 0.000 0.977 309 G CA -0.192 44.767 45.100 -0.234 0.000 0.641 309 G HN 0.448 nan 8.290 nan 0.000 0.533 310 Y N 0.434 120.768 120.300 0.056 0.000 2.634 310 Y HA 0.692 5.244 4.550 0.003 0.000 0.340 310 Y C 0.727 176.662 175.900 0.059 0.000 1.058 310 Y CA -0.555 57.586 58.100 0.069 0.000 1.081 310 Y CB 1.858 40.391 38.460 0.122 0.000 1.295 310 Y HN 0.400 nan 8.280 nan 0.000 0.487 311 S N 0.387 116.222 115.700 0.225 0.000 2.745 311 S HA 0.560 5.031 4.470 0.003 0.000 0.292 311 S C -0.345 174.302 174.600 0.078 0.000 1.133 311 S CA -1.167 57.103 58.200 0.116 0.000 0.998 311 S CB 1.289 64.533 63.200 0.074 0.000 1.087 311 S HN 0.686 nan 8.310 nan 0.000 0.551 312 R N -0.261 120.247 120.500 0.013 0.000 2.538 312 R HA 0.357 4.699 4.340 0.003 0.000 0.282 312 R C 1.256 177.430 176.300 -0.211 0.000 1.009 312 R CA 1.309 57.368 56.100 -0.068 0.000 1.063 312 R CB -0.770 29.487 30.300 -0.072 0.000 0.945 312 R HN 1.382 nan 8.270 nan 0.000 0.414 313 G N 2.838 111.366 108.800 -0.454 0.000 2.179 313 G HA2 -0.329 3.633 3.960 0.003 0.000 0.260 313 G HA3 -0.329 3.633 3.960 0.003 0.000 0.260 313 G C 0.096 174.721 174.900 -0.459 0.000 0.977 313 G CA 0.241 44.828 45.100 -0.854 0.000 0.641 313 G HN 0.791 nan 8.290 nan 0.000 0.533 314 N N 0.418 119.047 118.700 -0.118 0.000 2.492 314 N HA 0.279 5.021 4.740 0.003 0.000 0.260 314 N C 0.168 175.714 175.510 0.060 0.000 1.215 314 N CA 0.240 53.245 53.050 -0.076 0.000 0.923 314 N CB 0.156 38.657 38.487 0.025 0.000 1.092 314 N HN 0.327 nan 8.380 nan 0.000 0.448 315 I N 4.853 125.400 120.570 -0.039 0.000 2.460 315 I HA 0.267 4.439 4.170 0.003 0.000 0.277 315 I C -2.220 173.936 176.117 0.065 0.000 1.057 315 I CA -1.931 59.456 61.300 0.146 0.000 1.179 315 I CB 1.510 39.568 38.000 0.096 0.000 1.329 315 I HN 0.305 nan 8.210 nan 0.000 0.478 316 P HA 0.168 nan 4.420 nan 0.000 0.272 316 P C -2.435 174.882 177.300 0.029 0.000 1.230 316 P CA -1.281 61.789 63.100 -0.051 0.000 0.788 316 P CB -0.163 31.411 31.700 -0.210 0.000 0.949 317 P HA -0.054 nan 4.420 nan 0.000 0.264 317 P C 0.854 178.169 177.300 0.024 0.000 1.183 317 P CA 1.150 64.288 63.100 0.064 0.000 0.763 317 P CB 0.001 31.764 31.700 0.106 0.000 0.807 318 G N 1.880 110.678 108.800 -0.003 0.000 2.166 318 G HA2 -0.257 3.704 3.960 0.003 0.000 0.260 318 G HA3 -0.257 3.704 3.960 0.003 0.000 0.260 318 G C 0.391 175.246 174.900 -0.076 0.000 0.986 318 G CA 0.519 45.596 45.100 -0.038 0.000 0.683 318 G HN 0.849 nan 8.290 nan 0.000 0.527 319 S N -0.704 114.942 115.700 -0.090 0.000 2.655 319 S HA 0.860 5.331 4.470 0.003 0.000 0.265 319 S C 0.197 174.674 174.600 -0.205 0.000 1.240 319 S CA 0.633 58.687 58.200 -0.244 0.000 0.986 319 S CB 2.132 65.145 63.200 -0.312 0.000 0.985 319 S HN 2.030 nan 8.310 nan 0.000 0.562 320 S N -0.378 115.085 115.700 -0.395 0.000 2.567 320 S HA 0.554 5.025 4.470 0.003 0.000 0.270 320 S C -1.345 173.163 174.600 -0.153 0.000 1.152 320 S CA -1.031 57.081 58.200 -0.147 0.000 0.835 320 S CB 0.748 63.906 63.200 -0.069 0.000 1.115 320 S HN 0.839 nan 8.310 nan 0.000 0.459 321 L N 2.159 123.425 121.223 0.071 0.000 2.307 321 L HA 0.812 5.154 4.340 0.003 0.000 0.284 321 L C -1.407 175.438 176.870 -0.042 0.000 1.023 321 L CA -0.794 54.117 54.840 0.119 0.000 0.810 321 L CB 1.565 43.770 42.059 0.244 0.000 1.231 321 L HN 0.735 nan 8.230 nan 0.000 0.423 322 V N 5.504 125.266 119.914 -0.252 0.000 2.709 322 V HA 0.459 4.580 4.120 0.003 0.000 0.308 322 V C -0.361 175.581 176.094 -0.254 0.000 1.062 322 V CA -0.604 61.501 62.300 -0.325 0.000 0.901 322 V CB 2.203 33.595 31.823 -0.720 0.000 1.003 322 V HN 0.542 nan 8.190 nan 0.000 0.425 323 L N 3.961 125.136 121.223 -0.079 0.000 2.305 323 L HA 0.652 4.993 4.340 0.003 0.000 0.284 323 L C -0.288 176.617 176.870 0.059 0.000 1.013 323 L CA -0.445 54.395 54.840 -0.000 0.000 0.819 323 L CB 1.645 43.707 42.059 0.005 0.000 1.227 323 L HN 0.632 nan 8.230 nan 0.000 0.417 324 E N 2.859 123.160 120.200 0.168 0.000 2.183 324 E HA 0.463 4.814 4.350 0.003 0.000 0.271 324 E C -0.869 175.856 176.600 0.209 0.000 0.919 324 E CA -0.880 55.595 56.400 0.125 0.000 0.781 324 E CB 2.810 32.643 29.700 0.221 0.000 1.140 324 E HN 0.363 nan 8.360 nan 0.000 0.402 325 R N 3.183 123.717 120.500 0.057 0.000 2.255 325 R HA 0.318 4.660 4.340 0.003 0.000 0.326 325 R C -1.452 174.881 176.300 0.054 0.000 0.986 325 R CA -0.402 55.809 56.100 0.185 0.000 0.847 325 R CB 0.627 30.989 30.300 0.104 0.000 1.111 325 R HN 0.484 nan 8.270 nan 0.000 0.452 326 W N 2.827 124.254 121.300 0.213 0.000 2.655 326 W HA 0.519 5.180 4.660 0.003 0.000 0.358 326 W C -0.025 176.690 176.519 0.326 0.000 1.100 326 W CA -0.768 56.721 57.345 0.240 0.000 1.195 326 W CB 1.331 30.919 29.460 0.214 0.000 1.403 326 W HN 0.257 nan 8.180 nan 0.000 0.589 327 R N 1.868 122.757 120.500 0.650 0.000 2.575 327 R HA 0.130 4.472 4.340 0.003 0.000 0.293 327 R C -1.184 175.457 176.300 0.569 0.000 0.983 327 R CA -0.722 55.677 56.100 0.498 0.000 0.887 327 R CB 1.448 31.893 30.300 0.242 0.000 1.184 327 R HN 0.445 nan 8.270 nan 0.000 0.445 328 D N 3.376 124.070 120.400 0.490 0.000 2.358 328 D HA 0.072 4.713 4.640 0.003 0.000 0.258 328 D C 0.906 177.166 176.300 -0.068 0.000 1.223 328 D CA 0.334 54.314 54.000 -0.035 0.000 0.886 328 D CB 1.586 42.392 40.800 0.009 0.000 1.120 328 D HN 0.626 nan 8.370 nan 0.000 0.482 329 A N 5.912 128.635 122.820 -0.162 0.000 1.883 329 A HA -0.229 4.093 4.320 0.003 0.000 0.217 329 A C 2.011 179.541 177.584 -0.089 0.000 1.186 329 A CA 1.823 53.809 52.037 -0.086 0.000 0.624 329 A CB -0.459 18.485 19.000 -0.094 0.000 0.822 329 A HN 0.734 nan 8.150 nan 0.000 0.444 330 K N 0.304 120.616 120.400 -0.147 0.000 1.970 330 K HA -0.203 4.119 4.320 0.003 0.000 0.225 330 K C 2.110 178.676 176.600 -0.056 0.000 1.045 330 K CA 2.450 58.675 56.287 -0.104 0.000 1.002 330 K CB -0.597 31.820 32.500 -0.138 0.000 0.743 330 K HN 0.518 nan 8.250 nan 0.000 0.445 331 S N -0.606 115.070 115.700 -0.040 0.000 2.507 331 S HA 0.057 4.529 4.470 0.003 0.000 0.235 331 S C 1.517 176.131 174.600 0.023 0.000 0.988 331 S CA 0.969 59.173 58.200 0.007 0.000 0.944 331 S CB -0.428 62.797 63.200 0.042 0.000 0.762 331 S HN 0.799 nan 8.310 nan 0.000 0.526 332 G N 0.809 109.625 108.800 0.027 0.000 2.196 332 G HA2 -0.330 3.632 3.960 0.003 0.000 0.268 332 G HA3 -0.330 3.632 3.960 0.003 0.000 0.268 332 G C -0.095 174.843 174.900 0.064 0.000 0.975 332 G CA 0.574 45.699 45.100 0.041 0.000 0.648 332 G HN 0.638 nan 8.290 nan 0.000 0.538 333 E N 0.178 120.438 120.200 0.101 0.000 2.392 333 E HA 0.385 4.737 4.350 0.003 0.000 0.264 333 E C 0.813 177.460 176.600 0.079 0.000 1.024 333 E CA -0.334 56.099 56.400 0.055 0.000 0.903 333 E CB 0.415 30.154 29.700 0.065 0.000 0.963 333 E HN 0.371 nan 8.360 nan 0.000 0.432 334 R N 2.000 122.451 120.500 -0.082 0.000 2.404 334 R HA 0.359 4.700 4.340 0.003 0.000 0.291 334 R C -1.058 175.126 176.300 -0.194 0.000 1.025 334 R CA -0.192 55.889 56.100 -0.032 0.000 0.991 334 R CB 0.716 30.902 30.300 -0.190 0.000 1.053 334 R HN 0.423 nan 8.270 nan 0.000 0.479 335 Y N 0.946 121.465 120.300 0.366 0.000 2.605 335 Y HA 0.464 5.016 4.550 0.003 0.000 0.343 335 Y C -0.790 175.407 175.900 0.495 0.000 1.036 335 Y CA -1.114 57.218 58.100 0.387 0.000 1.065 335 Y CB 1.464 40.062 38.460 0.230 0.000 1.288 335 Y HN 0.301 nan 8.280 nan 0.000 0.481 336 L N 2.064 123.634 121.223 0.578 0.000 2.346 336 L HA 0.635 4.976 4.340 0.003 0.000 0.276 336 L C -0.767 176.348 176.870 0.408 0.000 1.006 336 L CA -0.624 54.498 54.840 0.470 0.000 0.817 336 L CB 1.471 43.666 42.059 0.227 0.000 1.272 336 L HN 0.691 nan 8.230 nan 0.000 0.421 337 R N 3.551 124.316 120.500 0.442 0.000 2.514 337 R HA 0.835 5.176 4.340 0.003 0.000 0.301 337 R C -1.894 174.627 176.300 0.369 0.000 0.962 337 R CA -0.600 55.735 56.100 0.392 0.000 0.882 337 R CB 1.677 32.252 30.300 0.458 0.000 1.143 337 R HN 0.531 nan 8.270 nan 0.000 0.452 338 V N 5.437 125.567 119.914 0.361 0.000 2.638 338 V HA 0.554 4.676 4.120 0.003 0.000 0.306 338 V C -1.435 174.865 176.094 0.343 0.000 1.052 338 V CA -0.665 61.753 62.300 0.197 0.000 0.885 338 V CB 1.527 33.311 31.823 -0.064 0.000 0.999 338 V HN 0.855 nan 8.190 nan 0.000 0.424 339 Y N 2.944 123.365 120.300 0.201 0.000 2.656 339 Y HA 0.795 5.347 4.550 0.003 0.000 0.334 339 Y C -1.670 174.442 175.900 0.354 0.000 1.179 339 Y CA -1.754 56.541 58.100 0.325 0.000 1.050 339 Y CB 1.353 39.928 38.460 0.192 0.000 1.308 339 Y HN 0.508 nan 8.280 nan 0.000 0.456 340 F N 3.410 123.504 119.950 0.240 0.000 2.480 340 F HA 0.675 5.204 4.527 0.003 0.000 0.329 340 F C -0.766 174.935 175.800 -0.166 0.000 1.091 340 F CA -0.545 57.275 58.000 -0.299 0.000 0.972 340 F CB 1.834 40.057 39.000 -1.294 0.000 1.150 340 F HN 0.748 nan 8.300 nan 0.000 0.467 341 Q N 4.717 123.945 119.800 -0.954 0.000 2.421 341 Q HA 0.918 5.260 4.340 0.003 0.000 0.280 341 Q C -2.126 173.360 176.000 -0.857 0.000 1.085 341 Q CA -1.289 54.151 55.803 -0.605 0.000 0.807 341 Q CB 2.475 31.106 28.738 -0.179 0.000 1.405 341 Q HN 0.968 nan 8.270 nan 0.000 0.419 342 A N 1.135 123.673 122.820 -0.470 0.000 2.586 342 A HA 0.481 4.803 4.320 0.003 0.000 0.290 342 A C -1.614 175.910 177.584 -0.100 0.000 1.086 342 A CA -0.805 51.038 52.037 -0.324 0.000 0.665 342 A CB 1.897 20.681 19.000 -0.359 0.000 1.279 342 A HN 0.718 nan 8.150 nan 0.000 0.423 343 Q N -0.110 119.687 119.800 -0.006 0.000 2.215 343 Q HA 0.543 4.885 4.340 0.003 0.000 0.256 343 Q C 0.502 176.660 176.000 0.263 0.000 0.972 343 Q CA -0.353 55.506 55.803 0.094 0.000 0.889 343 Q CB 1.874 30.654 28.738 0.070 0.000 1.281 343 Q HN 0.992 nan 8.270 nan 0.000 0.456 344 G N 0.344 109.286 108.800 0.237 0.000 2.580 344 G HA2 0.230 4.192 3.960 0.003 0.000 0.278 344 G HA3 0.230 4.192 3.960 0.003 0.000 0.278 344 G C 0.664 175.684 174.900 0.200 0.000 1.212 344 G CA -0.433 44.799 45.100 0.221 0.000 0.939 344 G HN 0.638 nan 8.290 nan 0.000 0.513 345 L N -0.487 120.774 121.223 0.062 0.000 1.989 345 L HA -0.104 4.238 4.340 0.003 0.000 0.211 345 L C 2.405 179.506 176.870 0.385 0.000 1.071 345 L CA 1.422 56.391 54.840 0.215 0.000 0.749 345 L CB -0.168 41.882 42.059 -0.015 0.000 0.890 345 L HN 0.400 nan 8.230 nan 0.000 0.431 346 D N -0.593 119.985 120.400 0.298 0.000 2.224 346 D HA -0.143 4.499 4.640 0.003 0.000 0.205 346 D C 1.790 178.174 176.300 0.139 0.000 0.965 346 D CA 0.798 54.964 54.000 0.277 0.000 0.852 346 D CB -0.152 40.781 40.800 0.221 0.000 0.947 346 D HN 0.284 nan 8.370 nan 0.000 0.494 347 D N 0.247 120.718 120.400 0.119 0.000 2.144 347 D HA -0.081 4.561 4.640 0.003 0.000 0.199 347 D C 2.348 178.688 176.300 0.067 0.000 0.984 347 D CA 0.375 54.408 54.000 0.055 0.000 0.834 347 D CB -0.100 40.735 40.800 0.058 0.000 0.955 347 D HN 0.250 nan 8.370 nan 0.000 0.465 348 L N 0.390 121.695 121.223 0.136 0.000 2.017 348 L HA -0.125 4.216 4.340 0.003 0.000 0.208 348 L C 2.678 179.684 176.870 0.226 0.000 1.073 348 L CA 1.024 55.968 54.840 0.174 0.000 0.745 348 L CB -0.324 41.870 42.059 0.225 0.000 0.894 348 L HN -0.059 nan 8.230 nan 0.000 0.432 349 R N 0.541 121.108 120.500 0.112 0.000 2.105 349 R HA -0.142 4.199 4.340 0.003 0.000 0.239 349 R C 2.002 178.319 176.300 0.029 0.000 1.135 349 R CA 1.404 57.460 56.100 -0.074 0.000 0.967 349 R CB 0.012 30.074 30.300 -0.396 0.000 0.861 349 R HN 0.304 nan 8.270 nan 0.000 0.442 350 R N 0.265 120.779 120.500 0.023 0.000 2.359 350 R HA 0.189 4.531 4.340 0.003 0.000 0.231 350 R C 0.453 176.739 176.300 -0.024 0.000 0.913 350 R CA 0.050 56.141 56.100 -0.015 0.000 1.075 350 R CB 0.183 30.450 30.300 -0.055 0.000 1.087 350 R HN 0.162 nan 8.270 nan 0.000 0.515 351 L N 1.486 122.699 121.223 -0.018 0.000 3.858 351 L HA -0.269 4.073 4.340 0.003 0.000 0.425 351 L C 0.081 176.895 176.870 -0.093 0.000 1.177 351 L CA 0.180 54.953 54.840 -0.111 0.000 0.943 351 L CB -1.525 40.422 42.059 -0.186 0.000 1.861 351 L HN 0.312 nan 8.230 nan 0.000 0.985 352 Q N 1.315 121.060 119.800 -0.091 0.000 2.269 352 Q HA 0.091 4.433 4.340 0.003 0.000 0.300 352 Q C 0.622 176.567 176.000 -0.091 0.000 1.070 352 Q CA 1.252 56.975 55.803 -0.134 0.000 0.957 352 Q CB 0.863 29.485 28.738 -0.194 0.000 1.131 352 Q HN 0.219 nan 8.270 nan 0.000 0.377 353 T N 6.093 120.597 114.554 -0.083 0.000 2.749 353 T HA 0.476 4.827 4.350 0.003 0.000 0.295 353 T C -2.361 172.321 174.700 -0.029 0.000 0.936 353 T CA -1.964 60.105 62.100 -0.052 0.000 1.060 353 T CB 0.578 69.420 68.868 -0.042 0.000 0.904 353 T HN 0.517 nan 8.240 nan 0.000 0.500 354 P HA 0.311 nan 4.420 nan 0.000 0.271 354 P C -1.029 176.270 177.300 -0.002 0.000 1.220 354 P CA 0.100 63.196 63.100 -0.007 0.000 0.768 354 P CB 0.614 32.289 31.700 -0.042 0.000 0.848 355 D N 1.286 121.703 120.400 0.029 0.000 2.779 355 D HA 0.282 4.924 4.640 0.003 0.000 0.331 355 D C 0.853 177.160 176.300 0.010 0.000 1.331 355 D CA -0.695 53.315 54.000 0.016 0.000 0.866 355 D CB -0.097 40.724 40.800 0.036 0.000 1.409 355 D HN 0.138 nan 8.370 nan 0.000 0.486 356 A N -0.381 122.435 122.820 -0.007 0.000 1.892 356 A HA -0.258 4.064 4.320 0.003 0.000 0.218 356 A C 1.887 179.436 177.584 -0.058 0.000 1.188 356 A CA 2.262 54.282 52.037 -0.029 0.000 0.631 356 A CB -0.949 18.035 19.000 -0.027 0.000 0.822 356 A HN 0.584 nan 8.150 nan 0.000 0.447 357 Q N -1.561 118.193 119.800 -0.077 0.000 2.369 357 Q HA -0.095 4.247 4.340 0.003 0.000 0.206 357 Q C -0.289 175.462 176.000 -0.415 0.000 0.963 357 Q CA 0.815 56.480 55.803 -0.230 0.000 0.894 357 Q CB 0.099 28.691 28.738 -0.243 0.000 0.965 357 Q HN 0.899 nan 8.270 nan 0.000 0.475 358 H N -0.369 118.691 119.070 -0.016 0.000 2.511 358 H HA 0.254 4.812 4.556 0.003 0.000 0.228 358 H C -2.403 172.912 175.328 -0.022 0.000 1.424 358 H CA -1.678 54.363 56.048 -0.012 0.000 1.321 358 H CB 0.813 30.571 29.762 -0.007 0.000 1.720 358 H HN 0.182 nan 8.280 nan 0.000 0.512 359 P HA 0.026 nan 4.420 nan 0.000 0.274 359 P C 0.271 177.568 177.300 -0.006 0.000 1.237 359 P CA -0.426 62.670 63.100 -0.005 0.000 0.793 359 P CB 1.116 32.794 31.700 -0.036 0.000 0.977 360 M N 1.292 120.865 119.600 -0.047 0.000 2.249 360 M HA 0.088 4.570 4.480 0.003 0.000 0.340 360 M C 0.547 176.818 176.300 -0.048 0.000 1.166 360 M CA 0.270 55.537 55.300 -0.056 0.000 1.115 360 M CB -0.346 32.189 32.600 -0.108 0.000 1.606 360 M HN 0.262 nan 8.290 nan 0.000 0.448 361 L N 2.765 123.974 121.223 -0.023 0.000 2.436 361 L HA 0.458 4.800 4.340 0.003 0.000 0.265 361 L C 0.245 177.082 176.870 -0.056 0.000 1.168 361 L CA -0.158 54.681 54.840 -0.002 0.000 0.815 361 L CB 0.474 42.576 42.059 0.071 0.000 1.109 361 L HN 0.659 nan 8.230 nan 0.000 0.462 362 R N 1.616 122.102 120.500 -0.022 0.000 2.579 362 R HA 0.330 4.672 4.340 0.003 0.000 0.260 362 R C -1.672 174.669 176.300 0.068 0.000 1.103 362 R CA -0.576 55.513 56.100 -0.018 0.000 0.942 362 R CB 1.715 31.963 30.300 -0.086 0.000 1.251 362 R HN 0.693 nan 8.270 nan 0.000 0.450 363 Q N 2.404 122.306 119.800 0.170 0.000 2.323 363 Q HA 0.322 4.663 4.340 0.003 0.000 0.271 363 Q C -1.306 174.970 176.000 0.460 0.000 1.048 363 Q CA -0.727 55.244 55.803 0.280 0.000 0.792 363 Q CB 2.099 31.038 28.738 0.336 0.000 1.280 363 Q HN 0.607 nan 8.270 nan 0.000 0.441 364 E N 2.129 122.539 120.200 0.350 0.000 2.277 364 E HA 0.146 4.497 4.350 0.003 0.000 0.274 364 E C -1.240 175.567 176.600 0.346 0.000 1.022 364 E CA -0.563 56.047 56.400 0.351 0.000 0.853 364 E CB 1.242 31.034 29.700 0.154 0.000 1.086 364 E HN 0.497 nan 8.360 nan 0.000 0.397 365 W N 4.324 125.524 121.300 -0.166 0.000 2.202 365 W HA 0.126 4.788 4.660 0.003 0.000 0.332 365 W C -0.133 176.301 176.519 -0.142 0.000 1.263 365 W CA -0.205 56.888 57.345 -0.421 0.000 1.223 365 W CB 0.591 29.386 29.460 -1.109 0.000 1.128 365 W HN 0.478 nan 8.180 nan 0.000 0.573 366 R N 4.321 124.230 120.500 -0.986 0.000 2.739 366 R HA 0.632 4.974 4.340 0.003 0.000 0.271 366 R C -1.533 174.065 176.300 -1.170 0.000 1.010 366 R CA -0.970 54.610 56.100 -0.866 0.000 0.897 366 R CB 1.901 31.982 30.300 -0.365 0.000 1.236 366 R HN 0.743 nan 8.270 nan 0.000 0.466 367 Q N 0.076 119.381 119.800 -0.825 0.000 2.590 367 Q HA 0.572 4.913 4.340 0.003 0.000 0.295 367 Q C -2.919 172.924 176.000 -0.262 0.000 0.973 367 Q CA -2.280 53.219 55.803 -0.506 0.000 0.768 367 Q CB 1.766 30.228 28.738 -0.461 0.000 1.479 367 Q HN 0.351 nan 8.270 nan 0.000 0.419 368 P HA 0.099 nan 4.420 nan 0.000 0.264 368 P C 0.489 177.754 177.300 -0.059 0.000 1.183 368 P CA 1.862 64.912 63.100 -0.084 0.000 0.763 368 P CB 0.389 32.062 31.700 -0.046 0.000 0.807 369 G N 0.851 109.631 108.800 -0.033 0.000 2.232 369 G HA2 -0.226 3.736 3.960 0.003 0.000 0.226 369 G HA3 -0.226 3.736 3.960 0.003 0.000 0.226 369 G C 0.279 175.196 174.900 0.027 0.000 0.996 369 G CA -0.204 44.904 45.100 0.012 0.000 0.626 369 G HN 0.673 nan 8.290 nan 0.000 0.509 370 c N 2.880 121.461 118.600 -0.031 0.000 2.605 370 c HA 0.690 5.261 4.570 0.003 0.000 0.404 370 c C 0.939 174.998 174.090 -0.052 0.000 1.284 370 c CA -0.397 55.911 56.329 -0.034 0.000 2.199 370 c CB 0.391 42.825 42.510 -0.125 0.000 2.647 370 c HN 0.664 nan 8.230 nan 0.000 0.604 371 R N 1.942 122.391 120.500 -0.086 0.000 2.562 371 R HA 0.549 4.891 4.340 0.003 0.000 0.298 371 R C -0.973 175.213 176.300 -0.190 0.000 0.961 371 R CA -0.594 55.437 56.100 -0.115 0.000 0.881 371 R CB 1.064 31.304 30.300 -0.101 0.000 1.159 371 R HN 0.653 nan 8.270 nan 0.000 0.450 372 Q N 2.020 121.731 119.800 -0.148 0.000 2.297 372 Q HA 0.141 4.483 4.340 0.003 0.000 0.267 372 Q C -0.663 175.220 176.000 -0.195 0.000 1.006 372 Q CA 0.432 56.133 55.803 -0.170 0.000 0.896 372 Q CB 0.962 29.633 28.738 -0.112 0.000 1.186 372 Q HN 0.835 nan 8.270 nan 0.000 0.392 373 T N -0.319 114.058 114.554 -0.295 0.000 2.864 373 T HA 0.348 4.699 4.350 0.003 0.000 0.289 373 T C 0.166 174.716 174.700 -0.250 0.000 1.082 373 T CA -0.637 61.288 62.100 -0.291 0.000 1.009 373 T CB 0.956 69.436 68.868 -0.647 0.000 1.234 373 T HN 0.539 nan 8.240 nan 0.000 0.526 374 D N 0.458 120.770 120.400 -0.146 0.000 2.263 374 D HA -0.070 4.571 4.640 0.003 0.000 0.208 374 D C 1.865 178.045 176.300 -0.200 0.000 0.971 374 D CA 1.367 55.303 54.000 -0.106 0.000 0.867 374 D CB -0.082 40.716 40.800 -0.002 0.000 0.929 374 D HN 0.539 nan 8.370 nan 0.000 0.492 375 V N -3.443 116.213 119.914 -0.430 0.000 3.542 375 V HA 0.589 4.710 4.120 0.003 0.000 0.296 375 V C 0.787 176.567 176.094 -0.523 0.000 1.364 375 V CA 0.349 62.345 62.300 -0.507 0.000 1.118 375 V CB 0.050 31.318 31.823 -0.924 0.000 0.972 375 V HN 0.210 nan 8.190 nan 0.000 0.430 376 G N -0.151 108.375 108.800 -0.456 0.000 2.353 376 G HA2 0.043 4.005 3.960 0.003 0.000 0.615 376 G HA3 0.043 4.005 3.960 0.003 0.000 0.615 376 G C -0.522 174.147 174.900 -0.386 0.000 1.280 376 G CA -0.384 44.507 45.100 -0.349 0.000 1.000 376 G HN 0.367 nan 8.290 nan 0.000 0.516 377 T N 1.027 115.432 114.554 -0.248 0.000 2.752 377 T HA 0.501 4.853 4.350 0.003 0.000 0.295 377 T C -0.018 174.557 174.700 -0.208 0.000 0.923 377 T CA 0.215 62.188 62.100 -0.211 0.000 1.112 377 T CB 0.748 69.546 68.868 -0.116 0.000 0.884 377 T HN 0.514 nan 8.240 nan 0.000 0.525 378 L N 3.557 124.595 121.223 -0.307 0.000 2.329 378 L HA 0.511 4.852 4.340 0.003 0.000 0.279 378 L C -0.412 176.460 176.870 0.002 0.000 1.014 378 L CA -0.467 54.214 54.840 -0.265 0.000 0.814 378 L CB 1.541 43.119 42.059 -0.802 0.000 1.257 378 L HN 0.759 nan 8.230 nan 0.000 0.424 379 c N 3.922 122.692 118.600 0.282 0.000 2.408 379 c HA 0.523 5.095 4.570 0.003 0.000 0.321 379 c C -2.300 172.054 174.090 0.440 0.000 1.245 379 c CA -1.554 54.969 56.329 0.323 0.000 1.523 379 c CB 1.712 44.389 42.510 0.278 0.000 2.178 379 c HN 0.583 nan 8.230 nan 0.000 0.488 380 P HA -0.053 nan 4.420 nan 0.000 0.263 380 P C 0.433 177.791 177.300 0.096 0.000 1.175 380 P CA 0.410 63.528 63.100 0.030 0.000 0.761 380 P CB 0.252 31.980 31.700 0.046 0.000 0.794 381 F N 3.548 123.445 119.950 -0.089 0.000 2.060 381 F HA -0.231 4.298 4.527 0.003 0.000 0.295 381 F C 2.368 178.185 175.800 0.029 0.000 1.120 381 F CA 1.768 59.774 58.000 0.011 0.000 1.205 381 F CB -0.512 38.481 39.000 -0.012 0.000 0.986 381 F HN 0.225 nan 8.300 nan 0.000 0.470 382 Q N 0.956 120.858 119.800 0.169 0.000 2.061 382 Q HA -0.161 4.180 4.340 0.003 0.000 0.204 382 Q C 2.117 178.097 176.000 -0.033 0.000 0.984 382 Q CA 2.282 58.119 55.803 0.057 0.000 0.846 382 Q CB -0.870 27.939 28.738 0.119 0.000 0.902 382 Q HN 0.480 nan 8.270 nan 0.000 0.421 383 A N -0.315 122.512 122.820 0.011 0.000 2.015 383 A HA 0.100 4.422 4.320 0.003 0.000 0.219 383 A C 2.166 179.778 177.584 0.047 0.000 1.163 383 A CA 1.496 53.552 52.037 0.031 0.000 0.646 383 A CB -0.785 18.246 19.000 0.052 0.000 0.806 383 A HN 0.474 nan 8.150 nan 0.000 0.448 384 A N -0.049 122.784 122.820 0.023 0.000 1.897 384 A HA 0.035 4.357 4.320 0.003 0.000 0.215 384 A C 1.974 179.488 177.584 -0.118 0.000 1.181 384 A CA 1.388 53.482 52.037 0.094 0.000 0.620 384 A CB -0.375 18.698 19.000 0.121 0.000 0.821 384 A HN 0.357 nan 8.150 nan 0.000 0.443 385 I N 0.254 120.646 120.570 -0.296 0.000 2.252 385 I HA -0.153 4.019 4.170 0.003 0.000 0.245 385 I C 2.514 178.540 176.117 -0.152 0.000 1.102 385 I CA 1.870 62.979 61.300 -0.318 0.000 1.385 385 I CB -1.761 35.981 38.000 -0.430 0.000 1.064 385 I HN 0.246 nan 8.210 nan 0.000 0.414 386 T N 1.413 115.913 114.554 -0.089 0.000 2.684 386 T HA -0.177 4.175 4.350 0.003 0.000 0.267 386 T C 2.025 176.720 174.700 -0.009 0.000 1.036 386 T CA 1.772 63.852 62.100 -0.033 0.000 1.148 386 T CB -0.331 68.534 68.868 -0.005 0.000 0.863 386 T HN 0.448 nan 8.240 nan 0.000 0.436 387 A N 1.101 123.940 122.820 0.031 0.000 1.902 387 A HA 0.026 4.348 4.320 0.003 0.000 0.217 387 A C 2.266 179.864 177.584 0.023 0.000 1.181 387 A CA 1.224 53.315 52.037 0.089 0.000 0.623 387 A CB -0.830 18.316 19.000 0.243 0.000 0.818 387 A HN 0.497 nan 8.150 nan 0.000 0.443 388 L N -0.946 120.220 121.223 -0.096 0.000 2.362 388 L HA -0.042 4.300 4.340 0.003 0.000 0.219 388 L C 2.390 179.191 176.870 -0.115 0.000 1.134 388 L CA 0.772 55.491 54.840 -0.201 0.000 0.807 388 L CB -0.288 41.536 42.059 -0.393 0.000 0.927 388 L HN 0.503 nan 8.230 nan 0.000 0.447 389 G N -1.924 106.829 108.800 -0.079 0.000 2.986 389 G HA2 -0.077 3.885 3.960 0.003 0.000 0.213 389 G HA3 -0.077 3.885 3.960 0.003 0.000 0.213 389 G C 1.327 176.211 174.900 -0.027 0.000 1.156 389 G CA -0.275 44.792 45.100 -0.056 0.000 0.763 389 G HN 0.214 nan 8.290 nan 0.000 0.547 390 Q N -0.078 119.715 119.800 -0.012 0.000 2.197 390 Q HA -0.048 4.294 4.340 0.003 0.000 0.207 390 Q C 2.264 178.269 176.000 0.007 0.000 0.984 390 Q CA 0.998 56.805 55.803 0.006 0.000 0.869 390 Q CB 0.025 28.777 28.738 0.023 0.000 0.906 390 Q HN 0.362 nan 8.270 nan 0.000 0.426 391 R N -0.601 119.901 120.500 0.004 0.000 2.362 391 R HA 0.264 4.605 4.340 0.003 0.000 0.227 391 R C 0.148 176.446 176.300 -0.004 0.000 0.905 391 R CA -0.340 55.765 56.100 0.008 0.000 1.067 391 R CB 0.543 30.852 30.300 0.015 0.000 1.078 391 R HN 0.160 nan 8.270 nan 0.000 0.516 392 I N 1.957 122.520 120.570 -0.013 0.000 2.845 392 I HA -0.153 4.019 4.170 0.003 0.000 0.296 392 I C 0.125 176.232 176.117 -0.015 0.000 1.216 392 I CA 0.590 61.878 61.300 -0.021 0.000 1.438 392 I CB 0.234 38.219 38.000 -0.025 0.000 1.342 392 I HN -0.014 nan 8.210 nan 0.000 0.577 393 D N 6.723 127.110 120.400 -0.022 0.000 2.428 393 D HA 0.139 4.780 4.640 0.003 0.000 0.221 393 D C 1.258 177.547 176.300 -0.019 0.000 1.123 393 D CA -0.438 53.553 54.000 -0.015 0.000 0.869 393 D CB 0.730 41.517 40.800 -0.023 0.000 1.032 393 D HN 0.261 nan 8.370 nan 0.000 0.506 394 R N 3.896 124.389 120.500 -0.012 0.000 2.113 394 R HA -0.140 4.202 4.340 0.003 0.000 0.244 394 R C -0.886 175.404 176.300 -0.016 0.000 1.142 394 R CA 1.355 57.446 56.100 -0.015 0.000 0.953 394 R CB -1.995 28.299 30.300 -0.010 0.000 0.860 394 R HN 0.481 nan 8.270 nan 0.000 0.438 395 P HA 0.019 nan 4.420 nan 0.000 0.223 395 P C 0.547 177.838 177.300 -0.014 0.000 1.151 395 P CA 1.121 64.217 63.100 -0.007 0.000 0.787 395 P CB 0.072 31.775 31.700 0.005 0.000 0.788 396 S N -0.917 114.769 115.700 -0.023 0.000 2.634 396 S HA 0.318 4.790 4.470 0.003 0.000 0.221 396 S C 0.991 175.561 174.600 -0.049 0.000 0.952 396 S CA 0.035 58.213 58.200 -0.037 0.000 0.930 396 S CB -0.240 62.927 63.200 -0.054 0.000 0.780 396 S HN 0.092 nan 8.310 nan 0.000 0.498 397 A N 3.162 125.954 122.820 -0.046 0.000 3.165 397 A HA 0.491 4.812 4.320 0.003 0.000 0.331 397 A C -2.689 174.857 177.584 -0.063 0.000 1.034 397 A CA -1.523 50.479 52.037 -0.058 0.000 0.906 397 A CB 0.112 19.082 19.000 -0.049 0.000 1.054 397 A HN 0.143 nan 8.150 nan 0.000 0.484 398 P HA 0.290 nan 4.420 nan 0.000 0.269 398 P C 0.265 177.513 177.300 -0.087 0.000 1.209 398 P CA 0.154 63.210 63.100 -0.074 0.000 0.776 398 P CB 0.889 32.538 31.700 -0.084 0.000 0.876 399 A N 2.293 125.070 122.820 -0.073 0.000 2.462 399 A HA 0.421 4.743 4.320 0.003 0.000 0.243 399 A C 0.314 177.839 177.584 -0.098 0.000 1.076 399 A CA -0.134 51.858 52.037 -0.076 0.000 0.773 399 A CB -0.204 18.760 19.000 -0.060 0.000 1.010 399 A HN 0.518 nan 8.150 nan 0.000 0.493 400 V N -0.046 119.802 119.914 -0.111 0.000 2.789 400 V HA 0.827 4.949 4.120 0.003 0.000 0.311 400 V C 0.157 176.183 176.094 -0.114 0.000 1.073 400 V CA -0.426 61.797 62.300 -0.129 0.000 0.921 400 V CB 1.408 33.123 31.823 -0.180 0.000 1.009 400 V HN 1.764 nan 8.190 nan 0.000 0.426 401 A N 5.236 127.991 122.820 -0.108 0.000 2.438 401 A HA 0.429 4.750 4.320 0.003 0.000 0.280 401 A C 0.898 178.408 177.584 -0.125 0.000 1.160 401 A CA 0.126 52.098 52.037 -0.109 0.000 0.821 401 A CB 0.142 19.083 19.000 -0.097 0.000 1.101 401 A HN 1.311 nan 8.150 nan 0.000 0.515 402 M N 3.987 123.502 119.600 -0.142 0.000 2.159 402 M HA -0.049 4.433 4.480 0.003 0.000 0.263 402 M C 0.552 176.727 176.300 -0.209 0.000 1.063 402 M CA 1.620 56.832 55.300 -0.147 0.000 1.110 402 M CB -0.313 32.195 32.600 -0.153 0.000 1.374 402 M HN 0.336 nan 8.290 nan 0.000 0.411 403 V N 2.476 122.184 119.914 -0.344 0.000 2.372 403 V HA 0.145 4.267 4.120 0.003 0.000 0.261 403 V C 0.454 176.456 176.094 -0.153 0.000 1.055 403 V CA -0.540 61.479 62.300 -0.469 0.000 0.930 403 V CB -0.297 31.232 31.823 -0.490 0.000 1.031 403 V HN 0.272 nan 8.190 nan 0.000 0.479 404 L N 7.256 128.494 121.223 0.025 0.000 2.479 404 L HA 0.241 4.583 4.340 0.003 0.000 0.270 404 L C -1.514 175.349 176.870 -0.011 0.000 1.236 404 L CA -1.161 53.694 54.840 0.026 0.000 0.823 404 L CB 0.080 42.191 42.059 0.087 0.000 1.098 404 L HN 0.465 nan 8.230 nan 0.000 0.500 405 P HA 0.319 nan 4.420 nan 0.000 0.274 405 P C -1.148 176.145 177.300 -0.011 0.000 1.260 405 P CA -0.317 62.772 63.100 -0.019 0.000 0.793 405 P CB 0.837 32.526 31.700 -0.018 0.000 1.048 406 K N 0.000 120.396 120.400 -0.007 0.000 2.780 406 K HA 0.000 4.322 4.320 0.003 0.000 0.191 406 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 406 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 406 K HN 0.000 nan 8.250 nan 0.000 0.543