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 2o6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIPYKEQRL PIEKVFRDPV HNYIHVQHQV ILDLINSAEV QRLRRIKQLG DATA SEQUENCE TSSFTFHGAE HSRFSHSLGV YEITRRICEI FQRNYSVERL GENGWNDDER DATA SEQUENCE LITLCAALLH DVGHGPYSHT FEHIFDTNHE AITVQIITSP ETEVYQILNR DATA SEQUENCE VSADFPEKVA SVITKQYPNP QVVQMISSQI DADRMDYLLR DAYFTGTEYG DATA SEQUENCE TFDLTRILRV IRPYKGGIAF AMNGMHAVED YIVSRYQMYV QVYFHPVSRG DATA SEQUENCE MEVILDHLLH RAKELFENPE FDYDLQASLL VPFFKGDFTL QEYLKLDDGV DATA SEQUENCE LSTYFTQWMD VPDSILGDLA KRFLMRKPLK SATFTNEKES AATIAYLREL DATA SEQUENCE IEKVGFNPKY YTAINSSXXL PYDFYRXXXX XXRTQIELMQ KDGSLVELAT DATA SEQUENCE VSPLVAALAG QSQGDERFYF PKEMLDXXXX XXXXXFDETY REFSSYIHNG DATA SEQUENCE ALV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 T N 1.869 116.429 114.554 0.011 0.000 2.841 2 T HA 0.592 4.940 4.350 -0.002 0.000 0.283 2 T C -0.415 174.297 174.700 0.020 0.000 1.000 2 T CA -0.480 61.629 62.100 0.015 0.000 0.977 2 T CB 2.129 71.006 68.868 0.016 0.000 0.979 2 T HN 0.215 nan 8.240 nan 0.000 0.446 3 I N 5.616 126.201 120.570 0.025 0.000 2.587 3 I HA 0.132 4.300 4.170 -0.002 0.000 0.284 3 I C -1.551 174.592 176.117 0.042 0.000 1.134 3 I CA -1.569 59.748 61.300 0.028 0.000 1.410 3 I CB 0.342 38.359 38.000 0.028 0.000 1.392 3 I HN 0.339 nan 8.210 nan 0.000 0.545 4 P HA -0.119 nan 4.420 nan 0.000 0.269 4 P C 0.279 177.628 177.300 0.082 0.000 1.215 4 P CA -0.025 63.104 63.100 0.048 0.000 0.780 4 P CB 0.646 32.356 31.700 0.016 0.000 0.898 5 Y N 2.737 123.008 120.300 -0.049 0.000 2.256 5 Y HA -0.235 4.313 4.550 -0.002 0.000 0.288 5 Y C 2.159 178.013 175.900 -0.077 0.000 1.155 5 Y CA 1.854 59.921 58.100 -0.055 0.000 1.203 5 Y CB -0.464 37.955 38.460 -0.069 0.000 0.980 5 Y HN 0.331 nan 8.280 nan 0.000 0.530 6 K N -0.290 120.052 120.400 -0.095 0.000 2.020 6 K HA -0.193 4.126 4.320 -0.002 0.000 0.212 6 K C 1.594 178.103 176.600 -0.151 0.000 1.050 6 K CA 1.782 57.951 56.287 -0.198 0.000 0.929 6 K CB -0.132 32.277 32.500 -0.151 0.000 0.714 6 K HN 0.288 nan 8.250 nan 0.000 0.443 7 E N 1.026 121.187 120.200 -0.065 0.000 2.489 7 E HA -0.021 4.327 4.350 -0.002 0.000 0.193 7 E C -0.056 176.557 176.600 0.022 0.000 1.057 7 E CA 0.256 56.655 56.400 -0.002 0.000 0.866 7 E CB 0.115 29.818 29.700 0.006 0.000 0.916 7 E HN 0.394 nan 8.360 nan 0.000 0.500 8 Q N 1.567 121.354 119.800 -0.021 0.000 2.244 8 Q HA 0.125 4.464 4.340 -0.002 0.000 0.278 8 Q C -0.241 175.765 176.000 0.010 0.000 1.093 8 Q CA 0.528 56.326 55.803 -0.007 0.000 0.916 8 Q CB 0.440 29.169 28.738 -0.016 0.000 1.159 8 Q HN -0.143 nan 8.270 nan 0.000 0.384 9 R N 1.594 122.098 120.500 0.005 0.000 2.720 9 R HA 0.473 4.811 4.340 -0.002 0.000 0.272 9 R C -0.456 175.835 176.300 -0.016 0.000 0.991 9 R CA -0.631 55.454 56.100 -0.026 0.000 1.010 9 R CB 0.949 31.217 30.300 -0.053 0.000 1.141 9 R HN 0.486 nan 8.270 nan 0.000 0.494 10 L N 3.267 124.476 121.223 -0.024 0.000 2.452 10 L HA 0.219 4.558 4.340 -0.002 0.000 0.267 10 L C -1.247 175.617 176.870 -0.009 0.000 1.188 10 L CA -1.535 53.302 54.840 -0.005 0.000 0.821 10 L CB 0.598 42.658 42.059 0.001 0.000 1.102 10 L HN 0.465 nan 8.230 nan 0.000 0.470 11 P HA -0.070 nan 4.420 nan 0.000 0.215 11 P C 0.037 177.331 177.300 -0.010 0.000 1.157 11 P CA 1.347 64.444 63.100 -0.005 0.000 0.868 11 P CB 0.418 32.117 31.700 -0.001 0.000 0.788 12 I N -1.424 119.141 120.570 -0.009 0.000 2.730 12 I HA 0.207 4.376 4.170 -0.002 0.000 0.298 12 I C -0.289 175.824 176.117 -0.007 0.000 1.089 12 I CA -1.389 59.904 61.300 -0.012 0.000 1.041 12 I CB 2.377 40.368 38.000 -0.015 0.000 1.235 12 I HN -0.255 nan 8.210 nan 0.000 0.423 13 E N 6.556 126.755 120.200 -0.002 0.000 2.498 13 E HA -0.002 4.346 4.350 -0.002 0.000 0.252 13 E C -0.754 175.861 176.600 0.026 0.000 1.025 13 E CA -0.168 56.245 56.400 0.021 0.000 0.938 13 E CB 0.570 30.294 29.700 0.040 0.000 0.947 13 E HN 0.247 nan 8.360 nan 0.000 0.478 14 K N 2.619 123.043 120.400 0.041 0.000 2.237 14 K HA 0.301 4.620 4.320 -0.002 0.000 0.270 14 K C -0.557 176.073 176.600 0.050 0.000 1.015 14 K CA -0.415 55.882 56.287 0.017 0.000 0.949 14 K CB 1.651 34.170 32.500 0.031 0.000 0.976 14 K HN 0.292 nan 8.250 nan 0.000 0.472 15 V N 3.037 122.924 119.914 -0.044 0.000 2.925 15 V HA 0.484 4.603 4.120 -0.002 0.000 0.311 15 V C -1.335 174.707 176.094 -0.088 0.000 1.104 15 V CA -0.827 61.482 62.300 0.014 0.000 0.954 15 V CB 1.776 33.588 31.823 -0.018 0.000 1.022 15 V HN 0.536 nan 8.190 nan 0.000 0.427 16 F N 2.593 122.587 119.950 0.073 0.000 2.518 16 F HA 0.583 5.108 4.527 -0.003 0.000 0.323 16 F C 0.546 176.371 175.800 0.043 0.000 1.129 16 F CA -0.658 57.385 58.000 0.071 0.000 0.920 16 F CB 1.715 40.745 39.000 0.051 0.000 1.160 16 F HN 0.253 nan 8.300 nan 0.000 0.440 17 R N 1.502 122.087 120.500 0.141 0.000 2.643 17 R HA 0.285 4.624 4.340 -0.002 0.000 0.270 17 R C -1.161 175.100 176.300 -0.065 0.000 1.061 17 R CA 0.105 56.138 56.100 -0.111 0.000 1.107 17 R CB 0.568 30.810 30.300 -0.098 0.000 0.999 17 R HN 0.605 nan 8.270 nan 0.000 0.460 18 D N 1.607 121.881 120.400 -0.211 0.000 2.966 18 D HA 0.194 4.833 4.640 -0.002 0.000 0.222 18 D C -1.965 174.178 176.300 -0.261 0.000 1.292 18 D CA -1.586 52.334 54.000 -0.133 0.000 0.907 18 D CB 1.919 42.695 40.800 -0.040 0.000 1.621 18 D HN 0.120 nan 8.370 nan 0.000 0.557 19 P HA -0.085 nan 4.420 nan 0.000 0.221 19 P C 1.090 177.972 177.300 -0.696 0.000 1.150 19 P CA 0.510 63.253 63.100 -0.594 0.000 0.800 19 P CB 0.575 31.725 31.700 -0.917 0.000 0.787 20 V N -0.025 119.537 119.914 -0.586 0.000 2.374 20 V HA -0.066 4.053 4.120 -0.002 0.000 0.241 20 V C 2.213 177.966 176.094 -0.569 0.000 1.034 20 V CA 1.493 63.404 62.300 -0.648 0.000 1.037 20 V CB -1.180 30.197 31.823 -0.743 0.000 0.682 20 V HN 0.172 nan 8.190 nan 0.000 0.463 21 H N -0.343 118.626 119.070 -0.169 0.000 2.586 21 H HA 0.280 4.835 4.556 -0.002 0.000 0.273 21 H C 1.120 176.391 175.328 -0.095 0.000 0.997 21 H CA 0.297 56.282 56.048 -0.106 0.000 1.177 21 H CB 0.342 30.070 29.762 -0.056 0.000 1.471 21 H HN 0.413 nan 8.280 nan 0.000 0.538 22 N N 0.055 118.680 118.700 -0.126 0.000 3.158 22 N HA -0.257 4.482 4.740 -0.002 0.000 0.224 22 N C -0.508 174.692 175.510 -0.515 0.000 0.158 22 N CA 1.956 54.847 53.050 -0.264 0.000 3.883 22 N CB -1.031 37.443 38.487 -0.021 0.000 1.031 22 N HN 0.329 nan 8.380 nan 0.000 0.236 23 Y N 0.692 120.986 120.300 -0.009 0.000 2.421 23 Y HA 0.579 5.128 4.550 -0.002 0.000 0.339 23 Y C -0.113 175.643 175.900 -0.241 0.000 0.996 23 Y CA -0.857 57.154 58.100 -0.149 0.000 1.046 23 Y CB 1.535 39.823 38.460 -0.288 0.000 1.226 23 Y HN 0.032 nan 8.280 nan 0.000 0.445 24 I N 4.410 124.994 120.570 0.024 0.000 2.325 24 I HA 0.169 4.337 4.170 -0.002 0.000 0.291 24 I C -0.072 176.075 176.117 0.051 0.000 1.019 24 I CA -0.560 60.789 61.300 0.081 0.000 1.302 24 I CB 0.252 38.328 38.000 0.127 0.000 1.401 24 I HN 0.602 nan 8.210 nan 0.000 0.485 25 H N 5.656 124.884 119.070 0.264 0.000 2.517 25 H HA 0.494 5.048 4.556 -0.002 0.000 0.317 25 H C -0.604 174.906 175.328 0.304 0.000 1.080 25 H CA -0.568 55.615 56.048 0.225 0.000 1.301 25 H CB 2.407 32.235 29.762 0.110 0.000 1.425 25 H HN 0.229 nan 8.280 nan 0.000 0.471 26 V N 4.280 124.392 119.914 0.330 0.000 2.444 26 V HA 0.109 4.227 4.120 -0.002 0.000 0.294 26 V C 0.564 176.744 176.094 0.142 0.000 1.022 26 V CA -0.455 62.000 62.300 0.259 0.000 0.850 26 V CB 1.748 33.694 31.823 0.206 0.000 0.992 26 V HN 0.853 nan 8.190 nan 0.000 0.426 27 Q N 2.130 121.968 119.800 0.064 0.000 2.143 27 Q HA 0.281 4.619 4.340 -0.002 0.000 0.242 27 Q C -0.172 175.708 176.000 -0.201 0.000 0.790 27 Q CA -0.290 55.457 55.803 -0.094 0.000 0.954 27 Q CB 0.763 29.401 28.738 -0.167 0.000 1.155 27 Q HN 0.802 nan 8.270 nan 0.000 0.474 28 H N 1.126 120.223 119.070 0.046 0.000 2.473 28 H HA 0.140 4.695 4.556 -0.002 0.000 0.327 28 H C 0.571 175.871 175.328 -0.046 0.000 1.105 28 H CA -0.503 55.536 56.048 -0.015 0.000 1.280 28 H CB 2.034 31.783 29.762 -0.021 0.000 1.450 28 H HN -0.012 nan 8.280 nan 0.000 0.492 29 Q N 2.136 121.949 119.800 0.022 0.000 2.061 29 Q HA -0.140 4.198 4.340 -0.002 0.000 0.204 29 Q C 1.605 177.560 176.000 -0.075 0.000 0.984 29 Q CA 1.775 57.561 55.803 -0.028 0.000 0.846 29 Q CB -0.400 28.307 28.738 -0.053 0.000 0.902 29 Q HN 0.644 nan 8.270 nan 0.000 0.421 30 V N 0.647 120.407 119.914 -0.257 0.000 2.282 30 V HA -0.291 3.828 4.120 -0.002 0.000 0.249 30 V C 2.264 178.340 176.094 -0.029 0.000 1.057 30 V CA 1.733 63.888 62.300 -0.241 0.000 1.032 30 V CB -0.726 30.883 31.823 -0.357 0.000 0.645 30 V HN 0.400 nan 8.190 nan 0.000 0.447 31 I N -0.530 120.039 120.570 -0.001 0.000 2.163 31 I HA -0.221 3.947 4.170 -0.002 0.000 0.243 31 I C 2.430 178.531 176.117 -0.025 0.000 1.085 31 I CA 1.676 62.967 61.300 -0.015 0.000 1.347 31 I CB -1.233 36.769 38.000 0.003 0.000 1.044 31 I HN 0.334 nan 8.210 nan 0.000 0.408 32 L N 1.330 122.568 121.223 0.025 0.000 2.012 32 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 32 L C 2.102 179.021 176.870 0.082 0.000 1.073 32 L CA 2.019 56.899 54.840 0.066 0.000 0.748 32 L CB -0.873 41.237 42.059 0.085 0.000 0.891 32 L HN 0.175 nan 8.230 nan 0.000 0.431 33 D N -0.545 119.909 120.400 0.090 0.000 2.149 33 D HA -0.204 4.434 4.640 -0.002 0.000 0.198 33 D C 2.370 178.733 176.300 0.105 0.000 0.990 33 D CA 1.499 55.570 54.000 0.117 0.000 0.839 33 D CB -0.235 40.674 40.800 0.183 0.000 0.948 33 D HN 0.372 nan 8.370 nan 0.000 0.460 34 L N 0.393 121.666 121.223 0.084 0.000 2.046 34 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 34 L C 2.529 179.441 176.870 0.070 0.000 1.077 34 L CA 0.761 55.644 54.840 0.073 0.000 0.747 34 L CB -0.286 41.801 42.059 0.047 0.000 0.896 34 L HN 0.032 nan 8.230 nan 0.000 0.432 35 I N 0.041 120.641 120.570 0.050 0.000 2.226 35 I HA -0.294 3.874 4.170 -0.002 0.000 0.245 35 I C 1.681 177.912 176.117 0.190 0.000 1.100 35 I CA 1.174 62.536 61.300 0.104 0.000 1.374 35 I CB -0.336 37.698 38.000 0.057 0.000 1.057 35 I HN 0.362 nan 8.210 nan 0.000 0.413 36 N N 0.845 119.630 118.700 0.141 0.000 2.461 36 N HA -0.012 4.727 4.740 -0.002 0.000 0.188 36 N C 0.571 176.132 175.510 0.084 0.000 1.134 36 N CA 0.239 53.357 53.050 0.114 0.000 0.878 36 N CB -0.111 38.436 38.487 0.100 0.000 0.972 36 N HN 0.323 nan 8.380 nan 0.000 0.456 37 S N -0.385 115.371 115.700 0.092 0.000 2.576 37 S HA 0.424 4.892 4.470 -0.002 0.000 0.276 37 S C 1.529 176.167 174.600 0.064 0.000 1.339 37 S CA -0.280 57.967 58.200 0.079 0.000 1.039 37 S CB 1.805 65.059 63.200 0.090 0.000 0.902 37 S HN 0.197 nan 8.310 nan 0.000 0.516 38 A N 2.406 125.255 122.820 0.048 0.000 1.917 38 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 38 A C 2.194 179.798 177.584 0.033 0.000 1.182 38 A CA 1.687 53.741 52.037 0.028 0.000 0.633 38 A CB -0.863 18.152 19.000 0.025 0.000 0.819 38 A HN 0.923 nan 8.150 nan 0.000 0.448 39 E N -0.092 120.143 120.200 0.058 0.000 2.077 39 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 39 E C 2.114 178.762 176.600 0.080 0.000 0.989 39 E CA 1.522 57.964 56.400 0.070 0.000 0.800 39 E CB -0.852 28.901 29.700 0.089 0.000 0.746 39 E HN 0.455 nan 8.360 nan 0.000 0.452 40 V N 1.787 121.762 119.914 0.102 0.000 2.591 40 V HA -0.148 3.971 4.120 -0.002 0.000 0.249 40 V C 2.351 178.561 176.094 0.193 0.000 1.053 40 V CA 1.108 63.504 62.300 0.160 0.000 1.068 40 V CB -0.379 31.546 31.823 0.171 0.000 0.689 40 V HN 0.137 nan 8.190 nan 0.000 0.462 41 Q N 0.235 120.075 119.800 0.067 0.000 2.224 41 Q HA -0.169 4.170 4.340 -0.002 0.000 0.203 41 Q C 2.338 178.264 176.000 -0.123 0.000 0.970 41 Q CA 1.211 56.951 55.803 -0.105 0.000 0.865 41 Q CB -0.417 28.260 28.738 -0.102 0.000 0.922 41 Q HN 0.623 nan 8.270 nan 0.000 0.445 42 R N 0.791 121.261 120.500 -0.050 0.000 2.127 42 R HA -0.093 4.246 4.340 -0.002 0.000 0.238 42 R C 2.030 178.282 176.300 -0.079 0.000 1.134 42 R CA 0.743 56.799 56.100 -0.074 0.000 0.975 42 R CB -0.185 30.084 30.300 -0.052 0.000 0.865 42 R HN 0.219 nan 8.270 nan 0.000 0.447 43 L N 0.170 121.389 121.223 -0.007 0.000 2.456 43 L HA -0.087 4.251 4.340 -0.002 0.000 0.224 43 L C 2.350 179.224 176.870 0.008 0.000 1.148 43 L CA 0.933 55.789 54.840 0.027 0.000 0.825 43 L CB -0.267 41.879 42.059 0.145 0.000 0.937 43 L HN 0.209 nan 8.230 nan 0.000 0.450 44 R N 0.088 120.531 120.500 -0.095 0.000 2.148 44 R HA -0.076 4.262 4.340 -0.002 0.000 0.223 44 R C 1.687 177.905 176.300 -0.137 0.000 1.088 44 R CA 0.849 56.856 56.100 -0.156 0.000 0.985 44 R CB -0.056 30.037 30.300 -0.344 0.000 0.880 44 R HN 0.255 nan 8.270 nan 0.000 0.451 45 R N 0.141 120.549 120.500 -0.152 0.000 2.391 45 R HA 0.258 4.596 4.340 -0.002 0.000 0.249 45 R C -0.323 175.855 176.300 -0.203 0.000 0.957 45 R CA 0.211 56.212 56.100 -0.165 0.000 1.093 45 R CB 0.441 30.642 30.300 -0.166 0.000 1.156 45 R HN 0.082 nan 8.270 nan 0.000 0.526 46 I N 0.800 121.247 120.570 -0.204 0.000 2.447 46 I HA 0.223 4.391 4.170 -0.002 0.000 0.287 46 I C -0.451 175.496 176.117 -0.282 0.000 1.023 46 I CA -0.962 60.174 61.300 -0.274 0.000 1.083 46 I CB 2.151 39.998 38.000 -0.255 0.000 1.245 46 I HN -0.151 nan 8.210 nan 0.000 0.434 47 K N 3.990 124.175 120.400 -0.359 0.000 2.350 47 K HA 0.059 4.377 4.320 -0.002 0.000 0.279 47 K C 0.760 177.111 176.600 -0.414 0.000 1.027 47 K CA -0.168 55.888 56.287 -0.385 0.000 0.969 47 K CB 1.094 33.356 32.500 -0.396 0.000 0.954 47 K HN 0.436 nan 8.250 nan 0.000 0.474 48 Q N 3.045 122.555 119.800 -0.483 0.000 2.050 48 Q HA -0.089 4.249 4.340 -0.002 0.000 0.202 48 Q C -0.182 175.566 176.000 -0.419 0.000 0.980 48 Q CA 1.564 57.087 55.803 -0.466 0.000 0.840 48 Q CB 0.127 28.580 28.738 -0.474 0.000 0.898 48 Q HN 0.545 nan 8.270 nan 0.000 0.424 49 L N 0.997 121.957 121.223 -0.438 0.000 2.259 49 L HA 0.394 4.733 4.340 -0.002 0.000 0.288 49 L C 1.060 177.763 176.870 -0.278 0.000 1.051 49 L CA -0.439 54.242 54.840 -0.266 0.000 0.824 49 L CB 1.184 43.134 42.059 -0.182 0.000 1.206 49 L HN 0.289 nan 8.230 nan 0.000 0.429 50 G N 1.526 110.224 108.800 -0.170 0.000 2.630 50 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.195 50 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.195 50 G C 1.342 176.222 174.900 -0.033 0.000 1.493 50 G CA 1.012 46.090 45.100 -0.037 0.000 0.890 50 G HN 0.612 nan 8.290 nan 0.000 0.475 51 T N -1.064 113.584 114.554 0.157 0.000 2.788 51 T HA -0.090 4.259 4.350 -0.002 0.000 0.268 51 T C 2.435 177.066 174.700 -0.116 0.000 1.044 51 T CA 1.821 63.971 62.100 0.083 0.000 1.139 51 T CB -0.499 68.529 68.868 0.266 0.000 0.867 51 T HN 0.152 nan 8.240 nan 0.000 0.454 52 S N 2.164 117.833 115.700 -0.051 0.000 2.440 52 S HA -0.119 4.349 4.470 -0.002 0.000 0.238 52 S C 2.394 176.967 174.600 -0.046 0.000 1.010 52 S CA 1.218 59.418 58.200 0.000 0.000 0.972 52 S CB -0.622 62.622 63.200 0.074 0.000 0.774 52 S HN 0.887 nan 8.310 nan 0.000 0.501 53 S N 0.960 116.501 115.700 -0.264 0.000 2.447 53 S HA -0.006 4.463 4.470 -0.002 0.000 0.233 53 S C 1.297 175.769 174.600 -0.213 0.000 1.006 53 S CA 0.558 58.608 58.200 -0.250 0.000 0.957 53 S CB -0.652 62.300 63.200 -0.413 0.000 0.773 53 S HN 0.431 nan 8.310 nan 0.000 0.507 54 F N 2.569 122.475 119.950 -0.074 0.000 2.748 54 F HA 0.181 4.706 4.527 -0.003 0.000 0.299 54 F C 2.429 178.069 175.800 -0.267 0.000 1.154 54 F CA 0.264 58.148 58.000 -0.193 0.000 1.446 54 F CB -1.414 37.452 39.000 -0.224 0.000 1.112 54 F HN 0.203 nan 8.300 nan 0.000 0.584 55 T N -0.763 113.724 114.554 -0.112 0.000 2.851 55 T HA -0.007 4.342 4.350 -0.002 0.000 0.262 55 T C 0.238 174.578 174.700 -0.599 0.000 1.043 55 T CA 0.924 62.797 62.100 -0.379 0.000 1.140 55 T CB -0.289 68.259 68.868 -0.533 0.000 0.872 55 T HN -0.082 nan 8.240 nan 0.000 0.446 56 F N 1.296 121.184 119.950 -0.103 0.000 2.467 56 F HA 0.368 4.893 4.527 -0.004 0.000 0.336 56 F C 0.480 176.228 175.800 -0.087 0.000 1.123 56 F CA -1.399 56.563 58.000 -0.063 0.000 0.964 56 F CB 0.797 39.770 39.000 -0.045 0.000 1.136 56 F HN 0.054 nan 8.300 nan 0.000 0.447 57 H N 2.089 121.256 119.070 0.161 0.000 2.899 57 H HA 0.279 4.834 4.556 -0.001 0.000 0.303 57 H C 1.103 176.498 175.328 0.113 0.000 1.042 57 H CA 1.135 57.250 56.048 0.112 0.000 1.479 57 H CB 0.871 30.673 29.762 0.066 0.000 1.493 57 H HN 0.996 nan 8.280 nan 0.000 0.534 58 G N 2.469 111.379 108.800 0.183 0.000 2.176 58 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.232 58 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.232 58 G C 0.782 175.787 174.900 0.174 0.000 0.986 58 G CA 0.006 45.203 45.100 0.161 0.000 0.643 58 G HN 0.796 nan 8.290 nan 0.000 0.522 59 A N 0.427 123.341 122.820 0.158 0.000 3.019 59 A HA 0.578 4.896 4.320 -0.002 0.000 0.262 59 A C 0.847 178.448 177.584 0.028 0.000 1.509 59 A CA 0.537 52.688 52.037 0.191 0.000 1.159 59 A CB -0.274 18.847 19.000 0.202 0.000 1.042 59 A HN 0.519 nan 8.150 nan 0.000 0.641 60 E N 0.847 121.008 120.200 -0.065 0.000 2.405 60 E HA 0.094 4.442 4.350 -0.002 0.000 0.214 60 E C -0.630 175.799 176.600 -0.285 0.000 1.101 60 E CA -0.372 55.915 56.400 -0.188 0.000 1.254 60 E CB -0.252 29.395 29.700 -0.088 0.000 1.240 60 E HN 0.944 nan 8.360 nan 0.000 0.439 61 H N -0.696 118.066 119.070 -0.514 0.000 2.732 61 H HA 0.247 4.801 4.556 -0.002 0.000 0.351 61 H C 0.493 175.647 175.328 -0.289 0.000 1.090 61 H CA -0.705 54.996 56.048 -0.578 0.000 1.431 61 H CB 0.671 29.756 29.762 -1.128 0.000 1.447 61 H HN -0.036 nan 8.280 nan 0.000 0.582 62 S N 2.481 118.096 115.700 -0.143 0.000 2.632 62 S HA 0.185 4.654 4.470 -0.002 0.000 0.267 62 S C 1.128 175.709 174.600 -0.031 0.000 1.276 62 S CA -1.018 57.117 58.200 -0.108 0.000 0.998 62 S CB 1.559 64.753 63.200 -0.010 0.000 0.953 62 S HN 0.810 nan 8.310 nan 0.000 0.547 63 R N -0.563 119.903 120.500 -0.057 0.000 2.148 63 R HA -0.011 4.328 4.340 -0.002 0.000 0.227 63 R C 1.864 178.233 176.300 0.114 0.000 1.103 63 R CA 1.208 57.300 56.100 -0.012 0.000 0.983 63 R CB -0.542 29.684 30.300 -0.123 0.000 0.874 63 R HN 0.750 nan 8.270 nan 0.000 0.451 64 F N 1.975 121.909 119.950 -0.028 0.000 2.069 64 F HA -0.265 4.260 4.527 -0.003 0.000 0.298 64 F C 2.533 178.331 175.800 -0.004 0.000 1.113 64 F CA 1.959 59.945 58.000 -0.025 0.000 1.214 64 F CB -0.405 38.569 39.000 -0.043 0.000 0.978 64 F HN -0.022 nan 8.300 nan 0.000 0.474 65 S N -1.281 114.497 115.700 0.129 0.000 2.419 65 S HA -0.293 4.176 4.470 -0.002 0.000 0.233 65 S C 1.962 176.596 174.600 0.056 0.000 1.016 65 S CA 1.367 59.594 58.200 0.045 0.000 0.974 65 S CB -1.122 62.187 63.200 0.182 0.000 0.786 65 S HN 0.759 nan 8.310 nan 0.000 0.492 66 H N 1.527 120.625 119.070 0.046 0.000 2.363 66 H HA 0.168 4.723 4.556 -0.003 0.000 0.301 66 H C 2.044 177.427 175.328 0.091 0.000 1.074 66 H CA 1.769 57.885 56.048 0.114 0.000 1.354 66 H CB -0.597 29.251 29.762 0.144 0.000 1.397 66 H HN 0.368 nan 8.280 nan 0.000 0.516 67 S N 0.403 116.017 115.700 -0.144 0.000 2.368 67 S HA -0.113 4.356 4.470 -0.002 0.000 0.225 67 S C 2.236 176.707 174.600 -0.215 0.000 1.030 67 S CA 1.324 59.426 58.200 -0.163 0.000 0.999 67 S CB -0.326 62.800 63.200 -0.123 0.000 0.844 67 S HN 0.389 nan 8.310 nan 0.000 0.459 68 L N 0.922 121.931 121.223 -0.356 0.000 2.131 68 L HA -0.084 4.254 4.340 -0.002 0.000 0.210 68 L C 2.720 179.538 176.870 -0.087 0.000 1.092 68 L CA 1.170 55.812 54.840 -0.328 0.000 0.759 68 L CB -1.113 40.605 42.059 -0.568 0.000 0.903 68 L HN 0.427 nan 8.230 nan 0.000 0.435 69 G N -0.373 108.385 108.800 -0.071 0.000 2.404 69 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.215 69 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.215 69 G C 1.586 176.414 174.900 -0.119 0.000 1.174 69 G CA 0.814 45.930 45.100 0.026 0.000 0.780 69 G HN 0.185 nan 8.290 nan 0.000 0.537 70 V N 0.207 120.017 119.914 -0.174 0.000 2.343 70 V HA -0.207 3.911 4.120 -0.002 0.000 0.247 70 V C 2.316 178.303 176.094 -0.178 0.000 1.051 70 V CA 1.811 63.982 62.300 -0.215 0.000 1.036 70 V CB -0.784 30.828 31.823 -0.351 0.000 0.654 70 V HN 0.541 nan 8.190 nan 0.000 0.451 71 Y N 1.751 121.921 120.300 -0.217 0.000 2.165 71 Y HA -0.279 4.270 4.550 -0.003 0.000 0.286 71 Y C 2.534 178.329 175.900 -0.174 0.000 1.155 71 Y CA 2.350 60.347 58.100 -0.171 0.000 1.164 71 Y CB -0.215 38.150 38.460 -0.159 0.000 0.978 71 Y HN 0.335 nan 8.280 nan 0.000 0.513 72 E N 0.750 120.759 120.200 -0.317 0.000 2.047 72 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 72 E C 2.036 178.364 176.600 -0.454 0.000 0.987 72 E CA 2.040 58.195 56.400 -0.408 0.000 0.799 72 E CB -0.592 28.955 29.700 -0.255 0.000 0.752 72 E HN 0.656 nan 8.360 nan 0.000 0.449 73 I N 0.228 120.521 120.570 -0.461 0.000 2.179 73 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 73 I C 2.214 178.127 176.117 -0.340 0.000 1.088 73 I CA 1.638 62.718 61.300 -0.367 0.000 1.357 73 I CB -0.598 37.246 38.000 -0.261 0.000 1.051 73 I HN 0.167 nan 8.210 nan 0.000 0.409 74 T N 0.851 115.194 114.554 -0.352 0.000 2.699 74 T HA -0.244 4.105 4.350 -0.002 0.000 0.268 74 T C 1.904 176.362 174.700 -0.404 0.000 1.036 74 T CA 1.983 63.869 62.100 -0.357 0.000 1.147 74 T CB -0.364 68.331 68.868 -0.288 0.000 0.862 74 T HN 0.476 nan 8.240 nan 0.000 0.446 75 R N 0.850 121.073 120.500 -0.461 0.000 2.115 75 R HA 0.080 4.418 4.340 -0.002 0.000 0.226 75 R C 2.358 178.473 176.300 -0.308 0.000 1.100 75 R CA 0.769 56.641 56.100 -0.381 0.000 0.980 75 R CB -0.155 29.878 30.300 -0.445 0.000 0.875 75 R HN 0.176 nan 8.270 nan 0.000 0.445 76 R N 1.056 121.373 120.500 -0.305 0.000 2.073 76 R HA -0.055 4.283 4.340 -0.002 0.000 0.234 76 R C 2.310 178.439 176.300 -0.285 0.000 1.134 76 R CA 1.594 57.551 56.100 -0.239 0.000 0.952 76 R CB -0.585 29.593 30.300 -0.203 0.000 0.850 76 R HN 0.368 nan 8.270 nan 0.000 0.433 77 I N 0.249 120.577 120.570 -0.403 0.000 2.226 77 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 77 I C 2.480 178.056 176.117 -0.901 0.000 1.100 77 I CA 1.097 62.010 61.300 -0.646 0.000 1.374 77 I CB -0.411 37.136 38.000 -0.756 0.000 1.057 77 I HN 0.133 nan 8.210 nan 0.000 0.413 78 C N 0.413 119.274 119.300 -0.732 0.000 2.425 78 C HA -0.139 4.319 4.460 -0.002 0.000 0.277 78 C C 2.793 177.597 174.990 -0.310 0.000 1.280 78 C CA 0.900 59.518 59.018 -0.666 0.000 1.744 78 C CB -0.865 26.692 27.740 -0.307 0.000 1.989 78 C HN 0.504 nan 8.230 nan 0.000 0.491 79 E N 1.313 121.388 120.200 -0.208 0.000 2.077 79 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 79 E C 1.836 178.409 176.600 -0.045 0.000 0.989 79 E CA 1.311 57.659 56.400 -0.088 0.000 0.800 79 E CB -0.398 29.242 29.700 -0.100 0.000 0.746 79 E HN 0.606 nan 8.360 nan 0.000 0.452 80 I N -0.287 120.242 120.570 -0.067 0.000 2.226 80 I HA -0.247 3.921 4.170 -0.002 0.000 0.245 80 I C 2.065 178.342 176.117 0.267 0.000 1.100 80 I CA 1.072 62.417 61.300 0.075 0.000 1.374 80 I CB -0.357 37.694 38.000 0.086 0.000 1.057 80 I HN 0.139 nan 8.210 nan 0.000 0.413 81 F N 0.433 120.286 119.950 -0.161 0.000 2.134 81 F HA -0.306 4.219 4.527 -0.002 0.000 0.299 81 F C 2.821 178.636 175.800 0.025 0.000 1.097 81 F CA 0.959 58.854 58.000 -0.175 0.000 1.264 81 F CB -0.168 38.297 39.000 -0.892 0.000 1.001 81 F HN 0.128 nan 8.300 nan 0.000 0.479 82 Q N 1.404 121.336 119.800 0.221 0.000 2.049 82 Q HA -0.169 4.169 4.340 -0.002 0.000 0.198 82 Q C 2.151 178.231 176.000 0.134 0.000 0.971 82 Q CA 1.721 57.691 55.803 0.277 0.000 0.833 82 Q CB -0.310 28.590 28.738 0.270 0.000 0.896 82 Q HN 0.417 nan 8.270 nan 0.000 0.434 83 R N 0.187 120.728 120.500 0.067 0.000 2.105 83 R HA -0.118 4.221 4.340 -0.002 0.000 0.239 83 R C 0.901 177.159 176.300 -0.070 0.000 1.135 83 R CA 1.890 57.990 56.100 0.000 0.000 0.967 83 R CB -0.679 29.611 30.300 -0.016 0.000 0.861 83 R HN 0.607 nan 8.270 nan 0.000 0.442 84 N N -2.556 116.056 118.700 -0.147 0.000 2.081 84 N HA 0.049 4.787 4.740 -0.002 0.000 0.230 84 N C -0.671 174.431 175.510 -0.679 0.000 1.351 84 N CA -0.492 52.309 53.050 -0.414 0.000 0.840 84 N CB 0.703 38.864 38.487 -0.542 0.000 1.189 84 N HN 0.168 nan 8.380 nan 0.000 0.503 85 Y N 1.755 122.059 120.300 0.006 0.000 2.720 85 Y HA 0.269 4.818 4.550 -0.003 0.000 0.264 85 Y C 0.354 176.279 175.900 0.042 0.000 0.989 85 Y CA -1.058 57.017 58.100 -0.041 0.000 1.100 85 Y CB 0.336 38.675 38.460 -0.202 0.000 1.196 85 Y HN 0.111 nan 8.280 nan 0.000 0.631 86 S N -1.579 114.226 115.700 0.175 0.000 2.655 86 S HA 0.238 4.707 4.470 -0.002 0.000 0.265 86 S C 1.170 175.839 174.600 0.115 0.000 1.240 86 S CA -0.533 57.784 58.200 0.195 0.000 0.986 86 S CB 1.455 64.744 63.200 0.148 0.000 0.985 86 S HN 0.077 nan 8.310 nan 0.000 0.562 87 V N 1.359 121.317 119.914 0.074 0.000 2.515 87 V HA -0.107 4.012 4.120 -0.002 0.000 0.250 87 V C 2.499 178.606 176.094 0.022 0.000 1.058 87 V CA 2.076 64.392 62.300 0.028 0.000 1.064 87 V CB -1.429 30.385 31.823 -0.015 0.000 0.675 87 V HN 0.847 nan 8.190 nan 0.000 0.461 88 E N 0.945 121.160 120.200 0.024 0.000 2.187 88 E HA -0.239 4.110 4.350 -0.002 0.000 0.199 88 E C 2.154 178.762 176.600 0.013 0.000 1.004 88 E CA 1.706 58.115 56.400 0.015 0.000 0.813 88 E CB -0.232 29.478 29.700 0.018 0.000 0.736 88 E HN 0.775 nan 8.360 nan 0.000 0.468 89 R N -1.002 119.510 120.500 0.020 0.000 2.509 89 R HA 0.292 4.631 4.340 -0.002 0.000 0.297 89 R C 1.133 177.446 176.300 0.022 0.000 0.951 89 R CA 0.058 56.165 56.100 0.013 0.000 1.103 89 R CB 0.346 30.646 30.300 -0.001 0.000 1.283 89 R HN 0.111 nan 8.270 nan 0.000 0.534 90 L N 0.388 121.632 121.223 0.035 0.000 2.920 90 L HA 0.378 4.716 4.340 -0.002 0.000 0.257 90 L C 1.009 177.896 176.870 0.029 0.000 1.150 90 L CA 0.256 55.121 54.840 0.041 0.000 0.959 90 L CB 0.880 42.981 42.059 0.070 0.000 1.321 90 L HN 0.466 nan 8.230 nan 0.000 0.555 91 G N 1.465 110.277 108.800 0.020 0.000 2.596 91 G HA2 -0.453 3.505 3.960 -0.002 0.000 0.304 91 G HA3 -0.453 3.505 3.960 -0.002 0.000 0.304 91 G C 0.756 175.658 174.900 0.004 0.000 1.189 91 G CA 0.865 45.970 45.100 0.008 0.000 0.986 91 G HN 0.351 nan 8.290 nan 0.000 0.548 92 E N 0.405 120.606 120.200 0.001 0.000 2.153 92 E HA -0.090 4.259 4.350 -0.002 0.000 0.194 92 E C 2.021 178.620 176.600 -0.001 0.000 0.988 92 E CA 1.179 57.575 56.400 -0.006 0.000 0.811 92 E CB -0.127 29.570 29.700 -0.005 0.000 0.746 92 E HN 0.416 nan 8.360 nan 0.000 0.466 93 N N 0.181 118.892 118.700 0.018 0.000 2.461 93 N HA 0.024 4.763 4.740 -0.002 0.000 0.188 93 N C 0.271 175.796 175.510 0.026 0.000 1.134 93 N CA 0.527 53.597 53.050 0.033 0.000 0.878 93 N CB 0.524 39.046 38.487 0.058 0.000 0.972 93 N HN 0.081 nan 8.380 nan 0.000 0.456 94 G N -0.886 107.935 108.800 0.034 0.000 2.547 94 G HA2 0.178 4.136 3.960 -0.002 0.000 0.291 94 G HA3 0.178 4.136 3.960 -0.002 0.000 0.291 94 G C -0.949 174.021 174.900 0.116 0.000 1.211 94 G CA -0.571 44.572 45.100 0.072 0.000 0.950 94 G HN 0.202 nan 8.290 nan 0.000 0.504 95 W N 1.417 122.701 121.300 -0.026 0.000 2.478 95 W HA 0.426 5.085 4.660 -0.002 0.000 0.318 95 W C -1.027 175.525 176.519 0.055 0.000 1.062 95 W CA -1.007 56.352 57.345 0.023 0.000 1.210 95 W CB 1.519 31.028 29.460 0.081 0.000 1.325 95 W HN 0.393 nan 8.180 nan 0.000 0.496 96 N N 3.920 122.168 118.700 -0.753 0.000 2.414 96 N HA 0.011 4.749 4.740 -0.002 0.000 0.256 96 N C 0.398 175.264 175.510 -1.074 0.000 1.029 96 N CA 0.216 52.864 53.050 -0.669 0.000 0.948 96 N CB 1.112 39.343 38.487 -0.427 0.000 1.102 96 N HN 0.437 nan 8.380 nan 0.000 0.496 97 D N 1.979 122.089 120.400 -0.484 0.000 2.310 97 D HA -0.075 4.563 4.640 -0.002 0.000 0.212 97 D C 0.267 176.506 176.300 -0.102 0.000 0.965 97 D CA 0.820 54.748 54.000 -0.119 0.000 0.879 97 D CB 0.266 41.151 40.800 0.142 0.000 0.921 97 D HN 0.526 nan 8.370 nan 0.000 0.510 98 D N 0.147 120.450 120.400 -0.161 0.000 2.384 98 D HA -0.096 4.543 4.640 -0.002 0.000 0.222 98 D C 1.333 177.587 176.300 -0.077 0.000 0.976 98 D CA 0.514 54.462 54.000 -0.088 0.000 0.915 98 D CB 0.038 40.793 40.800 -0.075 0.000 0.896 98 D HN 0.377 nan 8.370 nan 0.000 0.523 99 E N -0.099 119.988 120.200 -0.188 0.000 2.479 99 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 99 E C 1.789 178.428 176.600 0.065 0.000 1.049 99 E CA -0.150 56.181 56.400 -0.115 0.000 0.870 99 E CB 0.357 29.843 29.700 -0.357 0.000 0.944 99 E HN 0.318 nan 8.360 nan 0.000 0.492 100 R N 0.831 121.415 120.500 0.140 0.000 2.094 100 R HA -0.176 4.162 4.340 -0.002 0.000 0.239 100 R C 2.323 178.686 176.300 0.104 0.000 1.137 100 R CA 1.264 57.508 56.100 0.240 0.000 0.943 100 R CB -0.274 30.154 30.300 0.213 0.000 0.850 100 R HN 0.117 nan 8.270 nan 0.000 0.433 101 L N 1.089 122.324 121.223 0.020 0.000 2.012 101 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 101 L C 2.195 179.147 176.870 0.136 0.000 1.073 101 L CA 1.677 56.509 54.840 -0.014 0.000 0.748 101 L CB -0.542 41.458 42.059 -0.098 0.000 0.891 101 L HN 0.349 nan 8.230 nan 0.000 0.431 102 I N -1.491 119.190 120.570 0.186 0.000 2.226 102 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 102 I C 2.376 178.461 176.117 -0.054 0.000 1.100 102 I CA 1.816 63.149 61.300 0.056 0.000 1.374 102 I CB -0.116 37.791 38.000 -0.156 0.000 1.057 102 I HN 0.485 nan 8.210 nan 0.000 0.413 103 T N 0.385 114.938 114.554 -0.001 0.000 2.867 103 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 103 T C 1.881 176.591 174.700 0.016 0.000 1.057 103 T CA 1.179 63.282 62.100 0.005 0.000 1.136 103 T CB -0.221 68.707 68.868 0.099 0.000 0.874 103 T HN 0.343 nan 8.240 nan 0.000 0.466 104 L N 0.270 121.527 121.223 0.056 0.000 2.056 104 L HA -0.052 4.286 4.340 -0.002 0.000 0.207 104 L C 3.019 179.984 176.870 0.160 0.000 1.078 104 L CA 1.088 55.997 54.840 0.116 0.000 0.749 104 L CB -0.583 41.577 42.059 0.168 0.000 0.901 104 L HN 0.417 nan 8.230 nan 0.000 0.433 105 C N -0.397 118.968 119.300 0.109 0.000 2.446 105 C HA -0.109 4.349 4.460 -0.002 0.000 0.277 105 C C 3.123 178.147 174.990 0.057 0.000 1.275 105 C CA 0.714 59.788 59.018 0.094 0.000 1.727 105 C CB -0.962 26.852 27.740 0.124 0.000 2.010 105 C HN 0.613 nan 8.230 nan 0.000 0.486 106 A N 0.577 123.403 122.820 0.011 0.000 1.902 106 A HA 0.083 4.402 4.320 -0.002 0.000 0.217 106 A C 2.362 179.987 177.584 0.068 0.000 1.181 106 A CA 2.019 54.063 52.037 0.012 0.000 0.623 106 A CB -0.907 18.063 19.000 -0.049 0.000 0.818 106 A HN 0.562 nan 8.150 nan 0.000 0.443 107 A N -0.363 122.480 122.820 0.038 0.000 1.865 107 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 107 A C 2.149 179.801 177.584 0.114 0.000 1.191 107 A CA 1.884 53.923 52.037 0.002 0.000 0.623 107 A CB -0.700 18.284 19.000 -0.026 0.000 0.826 107 A HN 0.721 nan 8.150 nan 0.000 0.444 108 L N -0.718 120.584 121.223 0.132 0.000 2.141 108 L HA 0.036 4.375 4.340 -0.002 0.000 0.209 108 L C 1.768 178.703 176.870 0.109 0.000 1.094 108 L CA 1.566 56.458 54.840 0.086 0.000 0.763 108 L CB -0.251 41.804 42.059 -0.007 0.000 0.908 108 L HN 0.378 nan 8.230 nan 0.000 0.437 109 L N -0.372 120.927 121.223 0.127 0.000 2.628 109 L HA 0.044 4.383 4.340 -0.002 0.000 0.229 109 L C 2.095 179.049 176.870 0.140 0.000 1.137 109 L CA 0.056 54.962 54.840 0.110 0.000 0.909 109 L CB -0.704 41.406 42.059 0.085 0.000 1.137 109 L HN 0.427 nan 8.230 nan 0.000 0.470 110 H N -0.876 118.242 119.070 0.081 0.000 2.489 110 H HA -0.111 4.443 4.556 -0.003 0.000 0.293 110 H C 0.257 175.702 175.328 0.196 0.000 1.066 110 H CA 1.193 57.314 56.048 0.121 0.000 1.305 110 H CB 0.067 29.901 29.762 0.121 0.000 1.386 110 H HN 0.277 nan 8.280 nan 0.000 0.551 111 D N 0.917 121.110 120.400 -0.344 0.000 2.501 111 D HA 0.064 4.703 4.640 -0.002 0.000 0.224 111 D C 2.099 178.473 176.300 0.122 0.000 1.202 111 D CA 0.381 54.334 54.000 -0.078 0.000 0.829 111 D CB 0.667 41.325 40.800 -0.238 0.000 1.023 111 D HN 0.362 nan 8.370 nan 0.000 0.499 112 V N -1.358 118.606 119.914 0.084 0.000 2.568 112 V HA -0.051 4.068 4.120 -0.002 0.000 0.253 112 V C 1.923 178.106 176.094 0.148 0.000 1.072 112 V CA 1.979 64.344 62.300 0.109 0.000 1.084 112 V CB -1.049 30.834 31.823 0.100 0.000 0.676 112 V HN 0.169 nan 8.190 nan 0.000 0.469 113 G N -1.729 107.159 108.800 0.146 0.000 3.088 113 G HA2 0.042 4.000 3.960 -0.002 0.000 0.212 113 G HA3 0.042 4.000 3.960 -0.002 0.000 0.212 113 G C 0.854 175.891 174.900 0.228 0.000 1.173 113 G CA 0.346 45.551 45.100 0.176 0.000 0.779 113 G HN 0.631 nan 8.290 nan 0.000 0.540 114 H N 0.770 119.920 119.070 0.133 0.000 2.251 114 H HA 0.220 4.775 4.556 -0.002 0.000 0.294 114 H C 1.958 177.309 175.328 0.039 0.000 1.078 114 H CA 1.495 57.564 56.048 0.035 0.000 1.246 114 H CB -0.121 29.559 29.762 -0.135 0.000 1.358 114 H HN 0.560 nan 8.280 nan 0.000 0.488 115 G N -0.638 108.166 108.800 0.006 0.000 2.733 115 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.686 115 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.686 115 G C -2.634 172.045 174.900 -0.368 0.000 1.373 115 G CA -0.592 44.294 45.100 -0.357 0.000 0.838 115 G HN 0.317 nan 8.290 nan 0.000 0.588 116 P HA 0.212 nan 4.420 nan 0.000 0.264 116 P C 0.050 177.199 177.300 -0.251 0.000 1.193 116 P CA 0.731 63.534 63.100 -0.495 0.000 0.763 116 P CB -0.125 31.284 31.700 -0.485 0.000 0.810 117 Y N 0.190 120.455 120.300 -0.058 0.000 3.054 117 Y HA -0.289 4.259 4.550 -0.003 0.000 0.210 117 Y C 2.168 178.135 175.900 0.113 0.000 1.212 117 Y CA 0.761 58.897 58.100 0.061 0.000 1.118 117 Y CB -2.805 35.756 38.460 0.168 0.000 1.292 117 Y HN 0.362 nan 8.280 nan 0.000 0.533 118 S N -0.195 115.579 115.700 0.124 0.000 2.407 118 S HA -0.404 4.064 4.470 -0.002 0.000 0.244 118 S C 2.087 176.821 174.600 0.223 0.000 1.077 118 S CA 2.162 60.464 58.200 0.170 0.000 1.159 118 S CB -0.386 62.917 63.200 0.171 0.000 1.045 118 S HN 0.857 nan 8.310 nan 0.000 0.438 119 H N -0.280 118.852 119.070 0.102 0.000 2.319 119 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 119 H C 2.135 177.499 175.328 0.060 0.000 1.092 119 H CA 2.058 58.136 56.048 0.050 0.000 1.302 119 H CB -0.614 29.188 29.762 0.066 0.000 1.373 119 H HN 0.471 nan 8.280 nan 0.000 0.497 120 T N 0.529 115.211 114.554 0.214 0.000 2.812 120 T HA -0.119 4.229 4.350 -0.002 0.000 0.264 120 T C 1.763 176.561 174.700 0.163 0.000 1.042 120 T CA 1.026 63.252 62.100 0.210 0.000 1.140 120 T CB -0.593 68.427 68.868 0.254 0.000 0.870 120 T HN 0.258 nan 8.240 nan 0.000 0.445 121 F N 1.886 121.897 119.950 0.102 0.000 2.216 121 F HA -0.050 4.476 4.527 -0.002 0.000 0.300 121 F C 2.353 178.214 175.800 0.100 0.000 1.085 121 F CA 1.313 59.397 58.000 0.140 0.000 1.326 121 F CB -0.069 39.015 39.000 0.141 0.000 1.027 121 F HN 0.152 nan 8.300 nan 0.000 0.497 122 E N -1.299 118.982 120.200 0.136 0.000 2.204 122 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 122 E C 1.959 178.455 176.600 -0.174 0.000 0.989 122 E CA 1.136 57.528 56.400 -0.013 0.000 0.824 122 E CB -0.098 29.561 29.700 -0.067 0.000 0.756 122 E HN 0.520 nan 8.360 nan 0.000 0.477 123 H N -0.170 118.841 119.070 -0.097 0.000 2.329 123 H HA 0.019 4.573 4.556 -0.003 0.000 0.306 123 H C 2.282 177.485 175.328 -0.210 0.000 1.062 123 H CA 1.144 57.116 56.048 -0.127 0.000 1.364 123 H CB -0.112 29.579 29.762 -0.118 0.000 1.409 123 H HN 0.221 nan 8.280 nan 0.000 0.519 124 I N 0.215 120.633 120.570 -0.253 0.000 2.286 124 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 124 I C 0.161 175.767 176.117 -0.851 0.000 1.115 124 I CA 1.085 61.974 61.300 -0.685 0.000 1.392 124 I CB -0.092 37.332 38.000 -0.959 0.000 1.065 124 I HN -0.077 nan 8.210 nan 0.000 0.418 125 F N -0.116 119.630 119.950 -0.340 0.000 2.480 125 F HA 0.229 4.754 4.527 -0.003 0.000 0.329 125 F C 0.574 176.307 175.800 -0.110 0.000 1.091 125 F CA -0.971 56.867 58.000 -0.269 0.000 0.972 125 F CB 0.676 39.365 39.000 -0.519 0.000 1.150 125 F HN -0.248 nan 8.300 nan 0.000 0.467 126 D N 1.999 122.514 120.400 0.193 0.000 2.848 126 D HA 0.042 4.681 4.640 -0.002 0.000 0.232 126 D C -0.131 176.300 176.300 0.218 0.000 1.107 126 D CA 0.382 54.480 54.000 0.164 0.000 1.020 126 D CB -0.284 40.606 40.800 0.150 0.000 1.148 126 D HN 0.377 nan 8.370 nan 0.000 0.453 127 T N 0.891 115.560 114.554 0.191 0.000 2.928 127 T HA 0.312 4.660 4.350 -0.002 0.000 0.284 127 T C 0.030 174.797 174.700 0.111 0.000 1.008 127 T CA -0.762 61.461 62.100 0.206 0.000 1.057 127 T CB 1.085 70.119 68.868 0.276 0.000 1.018 127 T HN 0.105 nan 8.240 nan 0.000 0.493 128 N N 0.891 119.624 118.700 0.055 0.000 2.581 128 N HA 0.078 4.817 4.740 -0.002 0.000 0.279 128 N C 0.975 176.423 175.510 -0.103 0.000 1.124 128 N CA -0.525 52.501 53.050 -0.040 0.000 0.833 128 N CB 0.723 39.171 38.487 -0.064 0.000 1.338 128 N HN 0.854 nan 8.380 nan 0.000 0.533 129 H N 1.819 120.838 119.070 -0.085 0.000 2.426 129 H HA -0.146 4.409 4.556 -0.002 0.000 0.298 129 H C 0.854 176.094 175.328 -0.147 0.000 1.107 129 H CA 1.516 57.462 56.048 -0.169 0.000 1.298 129 H CB 0.298 29.804 29.762 -0.426 0.000 1.377 129 H HN 0.542 nan 8.280 nan 0.000 0.519 130 E N 1.795 121.677 120.200 -0.530 0.000 2.077 130 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 130 E C 2.503 179.032 176.600 -0.117 0.000 0.989 130 E CA 1.683 57.922 56.400 -0.267 0.000 0.800 130 E CB -0.395 29.134 29.700 -0.285 0.000 0.746 130 E HN 0.531 nan 8.360 nan 0.000 0.452 131 A N 0.333 123.081 122.820 -0.120 0.000 1.929 131 A HA -0.029 4.289 4.320 -0.002 0.000 0.216 131 A C 2.301 179.852 177.584 -0.055 0.000 1.176 131 A CA 1.174 53.171 52.037 -0.068 0.000 0.628 131 A CB -0.543 18.421 19.000 -0.061 0.000 0.816 131 A HN 0.342 nan 8.150 nan 0.000 0.444 132 I N -0.420 120.105 120.570 -0.075 0.000 2.315 132 I HA -0.202 3.966 4.170 -0.002 0.000 0.248 132 I C 2.505 178.615 176.117 -0.011 0.000 1.117 132 I CA 1.568 62.820 61.300 -0.080 0.000 1.404 132 I CB -0.741 37.142 38.000 -0.195 0.000 1.071 132 I HN 0.229 nan 8.210 nan 0.000 0.419 133 T N 0.841 115.400 114.554 0.008 0.000 2.652 133 T HA -0.153 4.195 4.350 -0.002 0.000 0.267 133 T C 2.022 176.746 174.700 0.040 0.000 1.039 133 T CA 1.482 63.608 62.100 0.044 0.000 1.153 133 T CB -0.317 68.583 68.868 0.053 0.000 0.863 133 T HN 0.115 nan 8.240 nan 0.000 0.428 134 V N 1.348 121.274 119.914 0.021 0.000 2.490 134 V HA -0.187 3.932 4.120 -0.002 0.000 0.250 134 V C 2.561 178.671 176.094 0.026 0.000 1.061 134 V CA 1.738 64.052 62.300 0.023 0.000 1.064 134 V CB -0.654 31.175 31.823 0.010 0.000 0.670 134 V HN 0.500 nan 8.190 nan 0.000 0.461 135 Q N -0.149 119.658 119.800 0.011 0.000 2.046 135 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 135 Q C 2.288 178.306 176.000 0.030 0.000 0.975 135 Q CA 1.899 57.706 55.803 0.006 0.000 0.836 135 Q CB -0.153 28.573 28.738 -0.019 0.000 0.896 135 Q HN 0.609 nan 8.270 nan 0.000 0.428 136 I N 0.591 121.189 120.570 0.048 0.000 2.208 136 I HA -0.316 3.852 4.170 -0.002 0.000 0.245 136 I C 2.117 178.301 176.117 0.111 0.000 1.097 136 I CA 1.159 62.506 61.300 0.078 0.000 1.363 136 I CB -0.177 37.878 38.000 0.092 0.000 1.051 136 I HN 0.318 nan 8.210 nan 0.000 0.413 137 I N 0.202 120.837 120.570 0.108 0.000 2.546 137 I HA -0.198 3.970 4.170 -0.002 0.000 0.255 137 I C 2.298 178.550 176.117 0.226 0.000 1.163 137 I CA 1.659 63.041 61.300 0.137 0.000 1.457 137 I CB -0.331 37.715 38.000 0.078 0.000 1.092 137 I HN 0.383 nan 8.210 nan 0.000 0.434 138 T N -3.275 111.387 114.554 0.181 0.000 3.001 138 T HA 0.131 4.479 4.350 -0.002 0.000 0.251 138 T C 0.768 175.503 174.700 0.058 0.000 1.040 138 T CA -0.190 62.041 62.100 0.218 0.000 0.985 138 T CB -0.166 68.765 68.868 0.106 0.000 1.011 138 T HN 0.210 nan 8.240 nan 0.000 0.509 139 S N 2.005 117.669 115.700 -0.061 0.000 2.438 139 S HA 0.457 4.926 4.470 -0.002 0.000 0.293 139 S C -2.212 172.082 174.600 -0.510 0.000 1.141 139 S CA -1.416 56.622 58.200 -0.270 0.000 1.080 139 S CB 1.624 64.746 63.200 -0.131 0.000 0.978 139 S HN -0.091 nan 8.310 nan 0.000 0.479 140 P HA -0.218 nan 4.420 nan 0.000 0.219 140 P C 1.121 178.280 177.300 -0.234 0.000 1.144 140 P CA 1.315 63.895 63.100 -0.867 0.000 0.806 140 P CB -0.081 31.284 31.700 -0.558 0.000 0.771 141 E N -1.666 118.442 120.200 -0.155 0.000 2.512 141 E HA 0.004 4.353 4.350 -0.002 0.000 0.195 141 E C -0.198 176.407 176.600 0.010 0.000 1.083 141 E CA 0.330 56.702 56.400 -0.046 0.000 0.873 141 E CB -0.546 29.130 29.700 -0.040 0.000 0.897 141 E HN 0.074 nan 8.360 nan 0.000 0.514 142 T N 1.100 115.677 114.554 0.038 0.000 2.895 142 T HA 0.133 4.482 4.350 -0.002 0.000 0.283 142 T C 0.513 175.297 174.700 0.139 0.000 1.014 142 T CA -0.643 61.514 62.100 0.094 0.000 1.037 142 T CB 1.895 70.830 68.868 0.112 0.000 1.006 142 T HN 0.091 nan 8.240 nan 0.000 0.468 143 E N 1.135 121.402 120.200 0.111 0.000 2.106 143 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 143 E C 2.104 178.781 176.600 0.129 0.000 0.984 143 E CA 0.634 57.099 56.400 0.108 0.000 0.806 143 E CB -0.013 29.736 29.700 0.082 0.000 0.750 143 E HN 0.322 nan 8.360 nan 0.000 0.458 144 V N 0.997 120.992 119.914 0.136 0.000 2.255 144 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 144 V C 2.109 178.300 176.094 0.163 0.000 1.051 144 V CA 2.143 64.527 62.300 0.139 0.000 1.018 144 V CB -0.590 31.311 31.823 0.130 0.000 0.641 144 V HN 0.342 nan 8.190 nan 0.000 0.445 145 Y N 0.684 121.026 120.300 0.070 0.000 2.128 145 Y HA -0.275 4.274 4.550 -0.003 0.000 0.284 145 Y C 2.754 178.697 175.900 0.072 0.000 1.154 145 Y CA 1.970 60.112 58.100 0.070 0.000 1.149 145 Y CB -0.186 38.304 38.460 0.051 0.000 0.976 145 Y HN 0.222 nan 8.280 nan 0.000 0.505 146 Q N 0.438 120.383 119.800 0.241 0.000 2.135 146 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 146 Q C 2.431 178.431 176.000 -0.000 0.000 0.981 146 Q CA 2.057 57.932 55.803 0.119 0.000 0.856 146 Q CB -0.448 28.370 28.738 0.133 0.000 0.902 146 Q HN 0.646 nan 8.270 nan 0.000 0.425 147 I N 0.333 120.934 120.570 0.050 0.000 2.163 147 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 147 I C 2.327 178.515 176.117 0.119 0.000 1.081 147 I CA 0.864 62.220 61.300 0.093 0.000 1.353 147 I CB -0.323 37.769 38.000 0.154 0.000 1.054 147 I HN 0.117 nan 8.210 nan 0.000 0.407 148 L N 0.348 121.621 121.223 0.085 0.000 2.046 148 L HA -0.264 4.074 4.340 -0.002 0.000 0.208 148 L C 2.378 179.275 176.870 0.046 0.000 1.077 148 L CA 1.623 56.553 54.840 0.149 0.000 0.747 148 L CB -0.880 41.258 42.059 0.132 0.000 0.896 148 L HN 0.428 nan 8.230 nan 0.000 0.432 149 N N 0.452 119.031 118.700 -0.202 0.000 2.272 149 N HA -0.245 4.493 4.740 -0.002 0.000 0.185 149 N C 2.030 177.476 175.510 -0.107 0.000 1.014 149 N CA 0.824 53.726 53.050 -0.248 0.000 0.870 149 N CB 0.086 38.302 38.487 -0.451 0.000 0.975 149 N HN 0.265 nan 8.380 nan 0.000 0.433 150 R N 0.405 120.846 120.500 -0.098 0.000 2.236 150 R HA 0.005 4.344 4.340 -0.002 0.000 0.208 150 R C 1.772 178.068 176.300 -0.007 0.000 1.036 150 R CA 0.331 56.342 56.100 -0.148 0.000 1.001 150 R CB 0.234 30.265 30.300 -0.448 0.000 0.896 150 R HN 0.078 nan 8.270 nan 0.000 0.464 151 V N -0.263 119.673 119.914 0.037 0.000 2.323 151 V HA -0.062 4.057 4.120 -0.002 0.000 0.244 151 V C 0.677 176.681 176.094 -0.150 0.000 1.041 151 V CA 1.511 63.737 62.300 -0.124 0.000 1.025 151 V CB 0.042 31.485 31.823 -0.634 0.000 0.656 151 V HN 0.535 nan 8.190 nan 0.000 0.451 152 S N -2.897 112.763 115.700 -0.068 0.000 2.614 152 S HA 0.594 5.062 4.470 -0.002 0.000 0.280 152 S C 0.224 174.854 174.600 0.050 0.000 1.111 152 S CA -0.100 58.102 58.200 0.003 0.000 0.847 152 S CB 1.268 64.484 63.200 0.026 0.000 1.079 152 S HN 0.439 nan 8.310 nan 0.000 0.452 153 A N 1.484 124.325 122.820 0.035 0.000 1.948 153 A HA -0.116 4.202 4.320 -0.002 0.000 0.220 153 A C 1.621 179.243 177.584 0.063 0.000 1.177 153 A CA 2.255 54.313 52.037 0.035 0.000 0.636 153 A CB -1.088 17.937 19.000 0.041 0.000 0.815 153 A HN 1.049 nan 8.150 nan 0.000 0.449 154 D N -2.188 118.268 120.400 0.094 0.000 2.328 154 D HA 0.013 4.652 4.640 -0.002 0.000 0.221 154 D C 1.204 177.587 176.300 0.138 0.000 1.072 154 D CA -0.173 53.889 54.000 0.103 0.000 0.850 154 D CB -0.534 40.321 40.800 0.092 0.000 0.922 154 D HN 0.341 nan 8.370 nan 0.000 0.516 155 F N 1.785 121.726 119.950 -0.015 0.000 2.146 155 F HA 0.086 4.612 4.527 -0.003 0.000 0.298 155 F C -0.845 174.941 175.800 -0.024 0.000 1.096 155 F CA 0.241 58.230 58.000 -0.017 0.000 1.275 155 F CB -0.936 38.048 39.000 -0.027 0.000 1.008 155 F HN -0.025 nan 8.300 nan 0.000 0.480 156 P HA -0.186 nan 4.420 nan 0.000 0.216 156 P C 1.276 178.553 177.300 -0.038 0.000 1.150 156 P CA 1.939 65.011 63.100 -0.046 0.000 0.837 156 P CB -0.082 31.593 31.700 -0.042 0.000 0.786 157 E N -0.116 120.086 120.200 0.003 0.000 2.077 157 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 157 E C 1.922 178.502 176.600 -0.033 0.000 0.989 157 E CA 1.081 57.489 56.400 0.013 0.000 0.800 157 E CB -0.299 29.428 29.700 0.045 0.000 0.746 157 E HN 0.327 nan 8.360 nan 0.000 0.452 158 K N 0.462 120.809 120.400 -0.089 0.000 2.097 158 K HA -0.092 4.226 4.320 -0.002 0.000 0.205 158 K C 2.203 178.636 176.600 -0.279 0.000 1.050 158 K CA 0.958 57.181 56.287 -0.106 0.000 0.938 158 K CB -0.041 32.412 32.500 -0.078 0.000 0.718 158 K HN -0.011 nan 8.250 nan 0.000 0.442 159 V N 1.513 121.165 119.914 -0.436 0.000 2.343 159 V HA -0.250 3.868 4.120 -0.002 0.000 0.247 159 V C 2.374 178.358 176.094 -0.183 0.000 1.051 159 V CA 2.043 64.108 62.300 -0.391 0.000 1.036 159 V CB -0.656 30.934 31.823 -0.387 0.000 0.654 159 V HN 0.346 nan 8.190 nan 0.000 0.451 160 A N 0.768 123.525 122.820 -0.105 0.000 1.933 160 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 160 A C 2.515 180.093 177.584 -0.011 0.000 1.175 160 A CA 2.136 54.154 52.037 -0.030 0.000 0.628 160 A CB -0.721 18.280 19.000 0.001 0.000 0.814 160 A HN 0.694 nan 8.150 nan 0.000 0.444 161 S N -0.510 115.187 115.700 -0.004 0.000 2.447 161 S HA -0.069 4.399 4.470 -0.002 0.000 0.233 161 S C 1.638 176.281 174.600 0.071 0.000 1.006 161 S CA 1.246 59.480 58.200 0.057 0.000 0.957 161 S CB -0.616 62.657 63.200 0.121 0.000 0.773 161 S HN 0.233 nan 8.310 nan 0.000 0.507 162 V N 2.030 121.928 119.914 -0.027 0.000 2.379 162 V HA -0.014 4.105 4.120 -0.002 0.000 0.245 162 V C 2.407 178.509 176.094 0.014 0.000 1.044 162 V CA 1.479 63.750 62.300 -0.048 0.000 1.036 162 V CB -0.645 31.044 31.823 -0.224 0.000 0.664 162 V HN 0.506 nan 8.190 nan 0.000 0.453 163 I N 1.223 121.801 120.570 0.012 0.000 2.394 163 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 163 I C 2.226 178.379 176.117 0.060 0.000 1.136 163 I CA 1.918 63.249 61.300 0.052 0.000 1.425 163 I CB -0.593 37.441 38.000 0.056 0.000 1.079 163 I HN 0.483 nan 8.210 nan 0.000 0.425 164 T N -2.731 111.853 114.554 0.050 0.000 3.188 164 T HA 0.165 4.514 4.350 -0.002 0.000 0.250 164 T C 0.683 175.419 174.700 0.060 0.000 1.077 164 T CA -0.327 61.803 62.100 0.049 0.000 0.967 164 T CB -0.078 68.813 68.868 0.037 0.000 1.006 164 T HN 0.123 nan 8.240 nan 0.000 0.552 165 K N 0.700 121.144 120.400 0.074 0.000 3.069 165 K HA -0.204 4.115 4.320 -0.002 0.000 0.267 165 K C 0.731 177.380 176.600 0.082 0.000 1.082 165 K CA 1.089 57.425 56.287 0.083 0.000 0.782 165 K CB -2.297 30.250 32.500 0.077 0.000 1.230 165 K HN 0.622 nan 8.250 nan 0.000 0.488 166 Q N -1.179 118.676 119.800 0.091 0.000 2.217 166 Q HA 0.118 4.456 4.340 -0.002 0.000 0.217 166 Q C -0.252 175.807 176.000 0.097 0.000 0.844 166 Q CA -0.345 55.504 55.803 0.075 0.000 0.957 166 Q CB 0.455 29.226 28.738 0.056 0.000 1.127 166 Q HN 0.426 nan 8.270 nan 0.000 0.503 167 Y N 2.828 123.126 120.300 -0.003 0.000 2.465 167 Y HA 0.083 4.632 4.550 -0.002 0.000 0.331 167 Y C -1.643 174.251 175.900 -0.010 0.000 1.102 167 Y CA -2.043 56.049 58.100 -0.012 0.000 1.358 167 Y CB 0.947 39.398 38.460 -0.015 0.000 1.213 167 Y HN -0.020 nan 8.280 nan 0.000 0.525 168 P HA -0.186 nan 4.420 nan 0.000 0.222 168 P C -0.480 176.655 177.300 -0.274 0.000 1.142 168 P CA 1.374 64.261 63.100 -0.356 0.000 0.788 168 P CB 0.125 31.574 31.700 -0.418 0.000 0.767 169 N N -0.455 118.084 118.700 -0.270 0.000 2.469 169 N HA 0.110 4.848 4.740 -0.002 0.000 0.253 169 N C -1.686 173.888 175.510 0.107 0.000 0.970 169 N CA -2.530 50.503 53.050 -0.028 0.000 0.940 169 N CB 1.143 39.669 38.487 0.065 0.000 1.128 169 N HN -0.092 nan 8.380 nan 0.000 0.503 170 P HA -0.135 nan 4.420 nan 0.000 0.218 170 P C 0.693 178.035 177.300 0.071 0.000 1.149 170 P CA 1.211 64.331 63.100 0.034 0.000 0.817 170 P CB 0.607 32.276 31.700 -0.053 0.000 0.785 171 Q N -0.327 119.535 119.800 0.103 0.000 2.124 171 Q HA -0.075 4.263 4.340 -0.002 0.000 0.202 171 Q C 2.276 178.457 176.000 0.301 0.000 0.977 171 Q CA 1.226 57.160 55.803 0.218 0.000 0.850 171 Q CB -0.581 28.377 28.738 0.366 0.000 0.901 171 Q HN 0.143 nan 8.270 nan 0.000 0.429 172 V N 0.048 120.147 119.914 0.308 0.000 2.283 172 V HA -0.204 3.914 4.120 -0.002 0.000 0.243 172 V C 2.252 178.433 176.094 0.145 0.000 1.039 172 V CA 1.318 63.775 62.300 0.260 0.000 1.016 172 V CB -0.503 31.459 31.823 0.232 0.000 0.650 172 V HN 0.161 nan 8.190 nan 0.000 0.449 173 V N -0.041 119.965 119.914 0.153 0.000 2.287 173 V HA -0.356 3.762 4.120 -0.002 0.000 0.248 173 V C 2.455 178.603 176.094 0.091 0.000 1.053 173 V CA 2.285 64.653 62.300 0.112 0.000 1.027 173 V CB -0.847 31.051 31.823 0.125 0.000 0.646 173 V HN 0.597 nan 8.190 nan 0.000 0.447 174 Q N -1.075 118.782 119.800 0.095 0.000 2.291 174 Q HA -0.120 4.219 4.340 -0.002 0.000 0.205 174 Q C 2.132 178.171 176.000 0.066 0.000 0.970 174 Q CA 1.412 57.269 55.803 0.091 0.000 0.876 174 Q CB -0.216 28.580 28.738 0.097 0.000 0.935 174 Q HN 0.660 nan 8.270 nan 0.000 0.455 175 M N -0.099 119.526 119.600 0.043 0.000 2.394 175 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 175 M C 1.296 177.568 176.300 -0.046 0.000 1.073 175 M CA 1.351 56.633 55.300 -0.031 0.000 1.111 175 M CB 0.367 32.916 32.600 -0.086 0.000 1.401 175 M HN 0.154 nan 8.290 nan 0.000 0.448 176 I N -2.016 118.547 120.570 -0.011 0.000 3.790 176 I HA 0.100 4.268 4.170 -0.002 0.000 0.305 176 I C 0.451 176.583 176.117 0.026 0.000 1.253 176 I CA -0.073 61.209 61.300 -0.029 0.000 1.355 176 I CB 0.869 38.855 38.000 -0.022 0.000 1.137 176 I HN 0.037 nan 8.210 nan 0.000 0.435 177 S N 0.294 116.035 115.700 0.067 0.000 2.737 177 S HA 0.603 5.071 4.470 -0.002 0.000 0.269 177 S C -0.377 174.296 174.600 0.122 0.000 1.150 177 S CA -0.305 57.961 58.200 0.109 0.000 1.077 177 S CB 0.608 63.882 63.200 0.123 0.000 1.075 177 S HN 0.332 nan 8.310 nan 0.000 0.476 178 S N 4.141 119.925 115.700 0.140 0.000 3.127 178 S HA 0.440 4.908 4.470 -0.002 0.000 0.314 178 S C -0.304 174.412 174.600 0.194 0.000 1.238 178 S CA -0.619 57.679 58.200 0.163 0.000 1.074 178 S CB 0.568 63.861 63.200 0.156 0.000 1.417 178 S HN 0.416 nan 8.310 nan 0.000 0.597 179 Q N 0.109 120.039 119.800 0.217 0.000 2.356 179 Q HA 0.466 4.805 4.340 -0.002 0.000 0.205 179 Q C -0.037 176.076 176.000 0.188 0.000 0.901 179 Q CA 0.376 56.330 55.803 0.252 0.000 0.938 179 Q CB 0.711 29.673 28.738 0.373 0.000 1.081 179 Q HN 0.659 nan 8.270 nan 0.000 0.517 180 I N 1.726 122.352 120.570 0.095 0.000 2.889 180 I HA 0.074 4.242 4.170 -0.002 0.000 0.300 180 I C -1.452 174.636 176.117 -0.048 0.000 1.589 180 I CA -0.413 60.815 61.300 -0.121 0.000 0.784 180 I CB 0.292 38.053 38.000 -0.398 0.000 2.018 180 I HN -0.088 nan 8.210 nan 0.000 0.601 181 D N 2.419 122.825 120.400 0.011 0.000 2.478 181 D HA 0.469 5.108 4.640 -0.002 0.000 0.263 181 D C 1.264 177.544 176.300 -0.033 0.000 1.153 181 D CA -0.116 53.888 54.000 0.007 0.000 1.038 181 D CB 1.285 42.109 40.800 0.040 0.000 1.120 181 D HN 0.119 nan 8.370 nan 0.000 0.564 182 A N -0.221 122.560 122.820 -0.065 0.000 1.972 182 A HA -0.183 4.135 4.320 -0.002 0.000 0.219 182 A C 1.741 179.284 177.584 -0.069 0.000 1.169 182 A CA 1.986 53.969 52.037 -0.091 0.000 0.635 182 A CB -0.978 17.926 19.000 -0.159 0.000 0.810 182 A HN 0.707 nan 8.150 nan 0.000 0.446 183 D N -0.453 119.903 120.400 -0.074 0.000 2.078 183 D HA -0.154 4.484 4.640 -0.002 0.000 0.193 183 D C 2.173 178.506 176.300 0.055 0.000 0.990 183 D CA 1.493 55.506 54.000 0.022 0.000 0.827 183 D CB -0.210 40.628 40.800 0.064 0.000 0.975 183 D HN 0.403 nan 8.370 nan 0.000 0.451 184 R N -0.753 119.692 120.500 -0.092 0.000 2.081 184 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 184 R C 2.606 178.742 176.300 -0.273 0.000 1.131 184 R CA 1.253 57.074 56.100 -0.464 0.000 0.960 184 R CB -0.205 30.056 30.300 -0.065 0.000 0.856 184 R HN 0.327 nan 8.270 nan 0.000 0.436 185 M N -0.167 119.449 119.600 0.027 0.000 2.213 185 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 185 M C 1.604 178.050 176.300 0.243 0.000 1.062 185 M CA 1.575 57.043 55.300 0.280 0.000 1.105 185 M CB -0.217 32.522 32.600 0.232 0.000 1.385 185 M HN 0.112 nan 8.290 nan 0.000 0.417 186 D N -0.125 120.369 120.400 0.157 0.000 2.091 186 D HA -0.181 4.458 4.640 -0.002 0.000 0.199 186 D C 1.860 178.350 176.300 0.316 0.000 0.980 186 D CA 1.406 55.556 54.000 0.249 0.000 0.831 186 D CB -0.112 40.842 40.800 0.257 0.000 0.987 186 D HN 0.479 nan 8.370 nan 0.000 0.460 187 Y N 0.179 120.720 120.300 0.401 0.000 2.352 187 Y HA 0.086 4.634 4.550 -0.003 0.000 0.292 187 Y C 1.779 177.845 175.900 0.277 0.000 1.136 187 Y CA 0.551 58.824 58.100 0.287 0.000 1.227 187 Y CB -0.919 37.582 38.460 0.069 0.000 0.991 187 Y HN 0.023 nan 8.280 nan 0.000 0.545 188 L N -0.018 121.373 121.223 0.281 0.000 2.027 188 L HA -0.152 4.187 4.340 -0.002 0.000 0.206 188 L C 2.514 179.520 176.870 0.227 0.000 1.074 188 L CA 1.238 56.291 54.840 0.356 0.000 0.745 188 L CB -0.543 41.751 42.059 0.391 0.000 0.898 188 L HN 0.285 nan 8.230 nan 0.000 0.433 189 L N -0.602 120.690 121.223 0.116 0.000 2.056 189 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 189 L C 2.813 179.657 176.870 -0.044 0.000 1.078 189 L CA 1.121 55.908 54.840 -0.088 0.000 0.749 189 L CB -0.455 41.447 42.059 -0.262 0.000 0.901 189 L HN 0.250 nan 8.230 nan 0.000 0.433 190 R N 0.271 120.804 120.500 0.054 0.000 2.066 190 R HA -0.153 4.186 4.340 -0.002 0.000 0.232 190 R C 1.793 178.146 176.300 0.089 0.000 1.131 190 R CA 1.780 57.930 56.100 0.084 0.000 0.955 190 R CB -0.079 30.342 30.300 0.203 0.000 0.851 190 R HN 0.258 nan 8.270 nan 0.000 0.432 191 D N 0.541 121.037 120.400 0.160 0.000 2.178 191 D HA -0.083 4.556 4.640 -0.002 0.000 0.202 191 D C 1.732 178.016 176.300 -0.026 0.000 0.974 191 D CA 1.356 55.435 54.000 0.132 0.000 0.841 191 D CB -0.237 40.706 40.800 0.239 0.000 0.953 191 D HN 0.409 nan 8.370 nan 0.000 0.478 192 A N 0.293 123.097 122.820 -0.026 0.000 1.877 192 A HA -0.224 4.094 4.320 -0.002 0.000 0.216 192 A C 2.195 179.689 177.584 -0.149 0.000 1.186 192 A CA 1.298 53.271 52.037 -0.107 0.000 0.620 192 A CB -1.044 17.923 19.000 -0.056 0.000 0.822 192 A HN 0.328 nan 8.150 nan 0.000 0.443 193 Y N -0.547 119.594 120.300 -0.265 0.000 2.089 193 Y HA -0.212 4.337 4.550 -0.002 0.000 0.282 193 Y C 1.977 177.633 175.900 -0.406 0.000 1.139 193 Y CA 2.019 59.887 58.100 -0.386 0.000 1.123 193 Y CB -0.618 37.513 38.460 -0.548 0.000 0.980 193 Y HN 0.265 nan 8.280 nan 0.000 0.493 194 F N 0.047 119.811 119.950 -0.309 0.000 2.234 194 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 194 F C 2.575 178.199 175.800 -0.293 0.000 1.087 194 F CA 1.773 59.569 58.000 -0.340 0.000 1.340 194 F CB -0.700 38.153 39.000 -0.245 0.000 1.031 194 F HN 0.198 nan 8.300 nan 0.000 0.500 195 T N -3.419 111.010 114.554 -0.208 0.000 3.081 195 T HA 0.299 4.648 4.350 -0.002 0.000 0.255 195 T C 1.735 176.187 174.700 -0.413 0.000 1.113 195 T CA 0.529 62.343 62.100 -0.476 0.000 1.082 195 T CB -0.066 68.117 68.868 -1.141 0.000 0.939 195 T HN 0.436 nan 8.240 nan 0.000 0.506 196 G N 1.337 109.930 108.800 -0.345 0.000 2.160 196 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.251 196 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.251 196 G C 0.114 174.866 174.900 -0.248 0.000 1.008 196 G CA 0.184 45.116 45.100 -0.279 0.000 0.724 196 G HN 0.654 nan 8.290 nan 0.000 0.514 197 T N 0.740 115.119 114.554 -0.291 0.000 2.855 197 T HA 0.394 4.743 4.350 -0.002 0.000 0.290 197 T C 1.327 175.910 174.700 -0.194 0.000 0.941 197 T CA 0.439 62.403 62.100 -0.226 0.000 1.030 197 T CB 1.360 70.079 68.868 -0.249 0.000 0.935 197 T HN 0.382 nan 8.240 nan 0.000 0.564 198 E N 2.640 122.682 120.200 -0.263 0.000 2.058 198 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 198 E C 0.814 177.255 176.600 -0.265 0.000 0.997 198 E CA 1.660 57.865 56.400 -0.324 0.000 0.801 198 E CB -0.203 29.203 29.700 -0.489 0.000 0.746 198 E HN 0.844 nan 8.360 nan 0.000 0.450 199 Y N -1.341 118.951 120.300 -0.014 0.000 2.680 199 Y HA 0.057 4.606 4.550 -0.001 0.000 0.303 199 Y C 2.006 177.923 175.900 0.028 0.000 1.166 199 Y CA 0.266 58.375 58.100 0.015 0.000 1.344 199 Y CB 0.026 38.505 38.460 0.031 0.000 1.002 199 Y HN 0.130 nan 8.280 nan 0.000 0.537 200 G N -0.807 108.050 108.800 0.094 0.000 2.777 200 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.211 200 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.211 200 G C 0.450 175.421 174.900 0.119 0.000 1.149 200 G CA 0.023 45.177 45.100 0.091 0.000 0.785 200 G HN 0.114 nan 8.290 nan 0.000 0.536 201 T N 1.664 116.249 114.554 0.052 0.000 2.806 201 T HA 0.510 4.858 4.350 -0.002 0.000 0.290 201 T C -0.618 174.124 174.700 0.069 0.000 0.966 201 T CA -0.335 61.748 62.100 -0.029 0.000 1.060 201 T CB 0.769 69.578 68.868 -0.098 0.000 0.927 201 T HN 0.247 nan 8.240 nan 0.000 0.485 202 F N 0.192 120.164 119.950 0.037 0.000 2.598 202 F HA 0.707 5.233 4.527 -0.002 0.000 0.327 202 F C -0.216 175.606 175.800 0.036 0.000 1.057 202 F CA -1.777 56.254 58.000 0.051 0.000 0.957 202 F CB 0.770 39.824 39.000 0.089 0.000 1.278 202 F HN 0.232 nan 8.300 nan 0.000 0.484 203 D N 1.952 122.477 120.400 0.208 0.000 2.336 203 D HA 0.102 4.741 4.640 -0.002 0.000 0.249 203 D C 0.569 176.973 176.300 0.173 0.000 1.213 203 D CA -0.066 53.987 54.000 0.088 0.000 0.870 203 D CB 1.244 42.099 40.800 0.091 0.000 1.076 203 D HN 0.689 nan 8.370 nan 0.000 0.483 204 L N 3.971 125.202 121.223 0.013 0.000 2.109 204 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 204 L C 1.964 178.893 176.870 0.099 0.000 1.086 204 L CA 1.649 56.550 54.840 0.103 0.000 0.760 204 L CB -0.678 41.380 42.059 -0.001 0.000 0.910 204 L HN 0.418 nan 8.230 nan 0.000 0.437 205 T N -0.337 114.251 114.554 0.056 0.000 2.759 205 T HA -0.202 4.146 4.350 -0.002 0.000 0.269 205 T C 1.984 176.726 174.700 0.069 0.000 1.042 205 T CA 1.732 63.863 62.100 0.052 0.000 1.140 205 T CB -0.207 68.681 68.868 0.033 0.000 0.864 205 T HN 0.374 nan 8.240 nan 0.000 0.455 206 R N 0.373 120.922 120.500 0.082 0.000 2.073 206 R HA 0.072 4.410 4.340 -0.002 0.000 0.234 206 R C 2.471 178.829 176.300 0.097 0.000 1.134 206 R CA 1.206 57.356 56.100 0.084 0.000 0.952 206 R CB -0.480 29.872 30.300 0.087 0.000 0.850 206 R HN 0.382 nan 8.270 nan 0.000 0.433 207 I N 0.918 121.553 120.570 0.108 0.000 2.226 207 I HA -0.280 3.888 4.170 -0.002 0.000 0.245 207 I C 2.129 178.352 176.117 0.177 0.000 1.100 207 I CA 1.286 62.654 61.300 0.114 0.000 1.374 207 I CB -0.220 37.811 38.000 0.052 0.000 1.057 207 I HN 0.168 nan 8.210 nan 0.000 0.413 208 L N 0.217 121.512 121.223 0.120 0.000 2.201 208 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 208 L C 2.703 179.631 176.870 0.095 0.000 1.105 208 L CA 0.913 55.803 54.840 0.085 0.000 0.775 208 L CB -0.555 41.527 42.059 0.038 0.000 0.913 208 L HN 0.254 nan 8.230 nan 0.000 0.440 209 R N 0.575 121.134 120.500 0.099 0.000 2.148 209 R HA -0.113 4.225 4.340 -0.002 0.000 0.227 209 R C 1.800 178.170 176.300 0.117 0.000 1.103 209 R CA 1.715 57.874 56.100 0.098 0.000 0.983 209 R CB 0.131 30.479 30.300 0.080 0.000 0.874 209 R HN 0.409 nan 8.270 nan 0.000 0.451 210 V N -1.976 118.020 119.914 0.136 0.000 3.643 210 V HA 0.280 4.398 4.120 -0.002 0.000 0.280 210 V C 1.057 177.197 176.094 0.077 0.000 1.351 210 V CA -0.344 62.036 62.300 0.133 0.000 1.073 210 V CB -0.204 31.717 31.823 0.164 0.000 0.863 210 V HN 0.087 nan 8.190 nan 0.000 0.436 211 I N 2.333 122.938 120.570 0.059 0.000 2.752 211 I HA 0.321 4.489 4.170 -0.002 0.000 0.287 211 I C 0.320 176.258 176.117 -0.299 0.000 1.188 211 I CA 0.192 61.337 61.300 -0.258 0.000 1.427 211 I CB 0.379 38.312 38.000 -0.113 0.000 1.365 211 I HN 0.415 nan 8.210 nan 0.000 0.585 212 R N 7.723 127.907 120.500 -0.527 0.000 2.629 212 R HA 0.530 4.868 4.340 -0.002 0.000 0.266 212 R C -2.927 172.934 176.300 -0.731 0.000 1.051 212 R CA -1.370 54.227 56.100 -0.840 0.000 0.895 212 R CB 2.398 32.214 30.300 -0.808 0.000 1.246 212 R HN 0.291 nan 8.270 nan 0.000 0.459 213 P HA 0.329 nan 4.420 nan 0.000 0.283 213 P C -1.774 175.439 177.300 -0.144 0.000 1.278 213 P CA -0.204 62.577 63.100 -0.532 0.000 0.834 213 P CB 0.962 32.248 31.700 -0.690 0.000 1.150 214 Y N -2.661 117.531 120.300 -0.179 0.000 2.788 214 Y HA 0.413 4.961 4.550 -0.003 0.000 0.335 214 Y C 1.506 177.378 175.900 -0.046 0.000 1.287 214 Y CA -1.110 56.924 58.100 -0.110 0.000 1.068 214 Y CB 0.173 38.568 38.460 -0.110 0.000 1.340 214 Y HN 0.293 nan 8.280 nan 0.000 0.449 215 K N 0.462 120.816 120.400 -0.076 0.000 2.032 215 K HA -0.178 4.140 4.320 -0.002 0.000 0.218 215 K C 1.590 177.966 176.600 -0.373 0.000 1.054 215 K CA 2.683 58.883 56.287 -0.146 0.000 0.941 215 K CB -1.045 31.463 32.500 0.013 0.000 0.720 215 K HN 1.015 nan 8.250 nan 0.000 0.449 216 G N -1.280 107.094 108.800 -0.710 0.000 2.985 216 G HA2 0.326 4.285 3.960 -0.002 0.000 0.209 216 G HA3 0.326 4.285 3.960 -0.002 0.000 0.209 216 G C 0.492 174.954 174.900 -0.729 0.000 1.165 216 G CA 0.495 45.242 45.100 -0.587 0.000 0.776 216 G HN 0.708 nan 8.290 nan 0.000 0.541 217 G N -0.321 107.823 108.800 -1.094 0.000 2.152 217 G HA2 0.049 4.008 3.960 -0.002 0.000 0.058 217 G HA3 0.049 4.008 3.960 -0.002 0.000 0.058 217 G C -1.142 173.614 174.900 -0.240 0.000 0.966 217 G CA -0.572 44.254 45.100 -0.457 0.000 1.149 217 G HN 0.272 nan 8.290 nan 0.000 0.402 218 I N 2.014 122.631 120.570 0.078 0.000 2.436 218 I HA 0.675 4.844 4.170 -0.002 0.000 0.289 218 I C 0.373 176.567 176.117 0.128 0.000 1.010 218 I CA -0.618 60.743 61.300 0.102 0.000 1.098 218 I CB 1.712 39.728 38.000 0.026 0.000 1.266 218 I HN 0.861 nan 8.210 nan 0.000 0.434 219 A N 5.996 128.759 122.820 -0.095 0.000 2.387 219 A HA 0.937 5.255 4.320 -0.002 0.000 0.298 219 A C -1.477 175.770 177.584 -0.561 0.000 1.165 219 A CA -0.415 51.486 52.037 -0.227 0.000 0.814 219 A CB 1.323 20.122 19.000 -0.335 0.000 1.357 219 A HN 0.505 nan 8.150 nan 0.000 0.443 220 F N -0.141 119.747 119.950 -0.103 0.000 2.547 220 F HA 0.605 5.131 4.527 -0.002 0.000 0.316 220 F C 0.756 176.496 175.800 -0.101 0.000 1.121 220 F CA -0.386 57.556 58.000 -0.096 0.000 0.911 220 F CB 1.979 40.927 39.000 -0.086 0.000 1.179 220 F HN 0.751 nan 8.300 nan 0.000 0.443 221 A N 4.133 126.990 122.820 0.062 0.000 2.567 221 A HA 0.054 4.373 4.320 -0.002 0.000 0.240 221 A C 1.564 179.168 177.584 0.033 0.000 1.053 221 A CA -0.252 51.800 52.037 0.024 0.000 0.755 221 A CB 0.194 19.213 19.000 0.033 0.000 0.978 221 A HN 0.928 nan 8.150 nan 0.000 0.507 222 M N 2.622 122.222 119.600 0.000 0.000 2.089 222 M HA -0.249 4.229 4.480 -0.002 0.000 0.257 222 M C 1.806 178.090 176.300 -0.027 0.000 1.071 222 M CA 2.597 57.885 55.300 -0.020 0.000 1.096 222 M CB -1.644 30.940 32.600 -0.027 0.000 1.330 222 M HN 1.026 nan 8.290 nan 0.000 0.403 223 N N -1.003 117.696 118.700 -0.002 0.000 2.348 223 N HA -0.093 4.645 4.740 -0.002 0.000 0.185 223 N C 1.443 176.962 175.510 0.016 0.000 1.019 223 N CA 1.455 54.512 53.050 0.012 0.000 0.880 223 N CB -0.969 37.537 38.487 0.032 0.000 0.965 223 N HN 0.416 nan 8.380 nan 0.000 0.437 224 G N -0.221 108.588 108.800 0.014 0.000 3.181 224 G HA2 0.006 3.965 3.960 -0.002 0.000 0.219 224 G HA3 0.006 3.965 3.960 -0.002 0.000 0.219 224 G C 1.045 175.913 174.900 -0.054 0.000 1.182 224 G CA -0.170 44.940 45.100 0.017 0.000 0.791 224 G HN 0.325 nan 8.290 nan 0.000 0.537 225 M N 0.212 119.733 119.600 -0.131 0.000 2.089 225 M HA -0.211 4.268 4.480 -0.002 0.000 0.257 225 M C 2.264 178.409 176.300 -0.257 0.000 1.071 225 M CA 1.588 56.740 55.300 -0.248 0.000 1.096 225 M CB -0.299 32.074 32.600 -0.379 0.000 1.330 225 M HN 0.325 nan 8.290 nan 0.000 0.403 226 H N -0.327 118.724 119.070 -0.031 0.000 2.457 226 H HA 0.025 4.580 4.556 -0.002 0.000 0.294 226 H C 2.128 177.441 175.328 -0.025 0.000 1.064 226 H CA 1.470 57.502 56.048 -0.026 0.000 1.330 226 H CB -0.490 29.266 29.762 -0.011 0.000 1.395 226 H HN 0.593 nan 8.280 nan 0.000 0.541 227 A N 0.788 123.647 122.820 0.066 0.000 1.968 227 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 227 A C 2.715 180.273 177.584 -0.043 0.000 1.169 227 A CA 1.073 53.133 52.037 0.038 0.000 0.638 227 A CB -0.534 18.490 19.000 0.040 0.000 0.812 227 A HN 0.203 nan 8.150 nan 0.000 0.446 228 V N 0.001 119.834 119.914 -0.135 0.000 2.488 228 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 228 V C 2.286 178.308 176.094 -0.119 0.000 1.046 228 V CA 1.945 64.101 62.300 -0.239 0.000 1.053 228 V CB -0.760 30.835 31.823 -0.381 0.000 0.679 228 V HN 0.607 nan 8.190 nan 0.000 0.458 229 E N -0.095 120.054 120.200 -0.086 0.000 2.077 229 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 229 E C 2.038 178.614 176.600 -0.040 0.000 0.989 229 E CA 1.343 57.710 56.400 -0.055 0.000 0.800 229 E CB -0.195 29.509 29.700 0.007 0.000 0.746 229 E HN 0.562 nan 8.360 nan 0.000 0.452 230 D N -0.004 120.400 120.400 0.006 0.000 2.178 230 D HA -0.175 4.463 4.640 -0.002 0.000 0.201 230 D C 1.816 178.111 176.300 -0.008 0.000 0.980 230 D CA 0.797 54.819 54.000 0.037 0.000 0.842 230 D CB 0.046 40.906 40.800 0.099 0.000 0.948 230 D HN 0.204 nan 8.370 nan 0.000 0.472 231 Y N 1.202 121.341 120.300 -0.269 0.000 2.200 231 Y HA -0.167 4.381 4.550 -0.003 0.000 0.290 231 Y C 2.155 177.827 175.900 -0.379 0.000 1.137 231 Y CA 1.129 58.876 58.100 -0.587 0.000 1.163 231 Y CB -0.294 37.674 38.460 -0.819 0.000 0.988 231 Y HN -0.108 nan 8.280 nan 0.000 0.518 232 I N -0.247 120.056 120.570 -0.445 0.000 2.179 232 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 232 I C 2.417 178.363 176.117 -0.285 0.000 1.088 232 I CA 1.303 62.335 61.300 -0.446 0.000 1.357 232 I CB -1.466 36.386 38.000 -0.247 0.000 1.051 232 I HN 0.201 nan 8.210 nan 0.000 0.409 233 V N 0.446 120.265 119.914 -0.158 0.000 2.343 233 V HA -0.237 3.881 4.120 -0.002 0.000 0.247 233 V C 2.604 178.708 176.094 0.017 0.000 1.051 233 V CA 1.882 64.151 62.300 -0.052 0.000 1.036 233 V CB -0.772 31.032 31.823 -0.031 0.000 0.654 233 V HN 0.355 nan 8.190 nan 0.000 0.451 234 S N -0.876 114.811 115.700 -0.022 0.000 2.399 234 S HA -0.199 4.270 4.470 -0.002 0.000 0.231 234 S C 2.116 176.704 174.600 -0.020 0.000 1.022 234 S CA 1.522 59.757 58.200 0.058 0.000 0.983 234 S CB -0.321 63.002 63.200 0.206 0.000 0.803 234 S HN 0.505 nan 8.310 nan 0.000 0.480 235 R N -0.303 120.056 120.500 -0.236 0.000 2.066 235 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 235 R C 2.235 178.321 176.300 -0.356 0.000 1.131 235 R CA 1.467 57.369 56.100 -0.331 0.000 0.955 235 R CB -0.432 29.498 30.300 -0.617 0.000 0.851 235 R HN 0.527 nan 8.270 nan 0.000 0.432 236 Y N 1.311 121.393 120.300 -0.363 0.000 2.165 236 Y HA -0.287 4.261 4.550 -0.003 0.000 0.286 236 Y C 2.190 178.079 175.900 -0.017 0.000 1.155 236 Y CA 1.703 59.676 58.100 -0.212 0.000 1.164 236 Y CB -0.023 38.368 38.460 -0.116 0.000 0.978 236 Y HN 0.112 nan 8.280 nan 0.000 0.513 237 Q N -0.590 119.241 119.800 0.052 0.000 2.119 237 Q HA -0.155 4.184 4.340 -0.002 0.000 0.201 237 Q C 2.180 178.165 176.000 -0.025 0.000 0.972 237 Q CA 1.432 57.249 55.803 0.024 0.000 0.847 237 Q CB -0.301 28.526 28.738 0.148 0.000 0.903 237 Q HN 0.541 nan 8.270 nan 0.000 0.433 238 M N -0.683 118.920 119.600 0.004 0.000 2.175 238 M HA -0.120 4.358 4.480 -0.002 0.000 0.264 238 M C 1.923 178.155 176.300 -0.112 0.000 1.063 238 M CA 1.182 56.423 55.300 -0.099 0.000 1.119 238 M CB -1.065 31.551 32.600 0.026 0.000 1.377 238 M HN 0.132 nan 8.290 nan 0.000 0.415 239 Y N 0.612 120.860 120.300 -0.087 0.000 2.145 239 Y HA -0.162 4.386 4.550 -0.003 0.000 0.286 239 Y C 2.686 178.550 175.900 -0.061 0.000 1.145 239 Y CA 1.666 59.724 58.100 -0.069 0.000 1.148 239 Y CB -1.488 37.004 38.460 0.054 0.000 0.981 239 Y HN 0.215 nan 8.280 nan 0.000 0.507 240 V N -2.283 117.671 119.914 0.065 0.000 2.649 240 V HA -0.121 3.998 4.120 -0.002 0.000 0.248 240 V C 1.570 177.754 176.094 0.150 0.000 1.054 240 V CA 1.431 63.779 62.300 0.081 0.000 1.073 240 V CB -0.595 31.164 31.823 -0.106 0.000 0.699 240 V HN 0.331 nan 8.190 nan 0.000 0.463 241 Q N -0.205 119.632 119.800 0.063 0.000 2.402 241 Q HA 0.187 4.526 4.340 -0.002 0.000 0.206 241 Q C 1.909 177.910 176.000 0.002 0.000 0.919 241 Q CA 1.188 57.036 55.803 0.076 0.000 0.923 241 Q CB 0.901 29.656 28.738 0.029 0.000 1.048 241 Q HN 0.659 nan 8.270 nan 0.000 0.515 242 V N -1.694 118.169 119.914 -0.084 0.000 3.161 242 V HA -0.035 4.083 4.120 -0.002 0.000 0.221 242 V C 1.305 177.351 176.094 -0.081 0.000 1.296 242 V CA 0.402 62.629 62.300 -0.122 0.000 1.306 242 V CB -0.455 31.045 31.823 -0.539 0.000 1.171 242 V HN 0.205 nan 8.190 nan 0.000 0.513 243 Y N -0.232 120.022 120.300 -0.078 0.000 2.130 243 Y HA -0.026 4.523 4.550 -0.001 0.000 0.287 243 Y C 1.958 177.724 175.900 -0.224 0.000 1.124 243 Y CA 1.466 59.386 58.100 -0.301 0.000 1.118 243 Y CB -0.256 37.787 38.460 -0.695 0.000 0.994 243 Y HN 0.211 nan 8.280 nan 0.000 0.497 244 F N -0.585 119.473 119.950 0.180 0.000 2.663 244 F HA 0.135 4.660 4.527 -0.002 0.000 0.299 244 F C 0.308 176.192 175.800 0.139 0.000 1.143 244 F CA -0.811 57.261 58.000 0.121 0.000 1.387 244 F CB -1.490 37.559 39.000 0.082 0.000 1.019 244 F HN 0.052 nan 8.300 nan 0.000 0.523 245 H N 1.938 121.119 119.070 0.185 0.000 2.803 245 H HA 0.123 4.678 4.556 -0.002 0.000 0.330 245 H C -1.613 173.789 175.328 0.123 0.000 1.057 245 H CA -1.633 54.494 56.048 0.132 0.000 1.458 245 H CB 0.988 30.812 29.762 0.103 0.000 1.470 245 H HN -0.124 nan 8.280 nan 0.000 0.560 246 P HA -0.269 nan 4.420 nan 0.000 0.215 246 P C 1.451 178.737 177.300 -0.023 0.000 1.163 246 P CA 2.319 65.345 63.100 -0.124 0.000 0.894 246 P CB -0.013 31.542 31.700 -0.241 0.000 0.791 247 V N -2.243 117.618 119.914 -0.087 0.000 2.759 247 V HA -0.161 3.957 4.120 -0.002 0.000 0.256 247 V C 2.206 178.341 176.094 0.068 0.000 1.080 247 V CA 2.141 64.452 62.300 0.018 0.000 1.101 247 V CB -1.910 29.922 31.823 0.015 0.000 0.698 247 V HN 0.199 nan 8.190 nan 0.000 0.477 248 S N 0.560 116.338 115.700 0.130 0.000 2.414 248 S HA -0.054 4.415 4.470 -0.002 0.000 0.227 248 S C 2.136 176.801 174.600 0.108 0.000 1.022 248 S CA 0.848 59.118 58.200 0.116 0.000 0.958 248 S CB -0.543 62.750 63.200 0.156 0.000 0.797 248 S HN 0.599 nan 8.310 nan 0.000 0.493 249 R N 0.858 121.436 120.500 0.129 0.000 2.115 249 R HA 0.069 4.408 4.340 -0.002 0.000 0.226 249 R C 2.589 178.869 176.300 -0.033 0.000 1.100 249 R CA 1.007 57.173 56.100 0.109 0.000 0.980 249 R CB -0.813 29.623 30.300 0.226 0.000 0.875 249 R HN 0.602 nan 8.270 nan 0.000 0.445 250 G N 0.561 109.384 108.800 0.038 0.000 2.443 250 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.219 250 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.219 250 G C 1.395 176.229 174.900 -0.110 0.000 1.131 250 G CA 0.231 45.283 45.100 -0.079 0.000 0.775 250 G HN 0.065 nan 8.290 nan 0.000 0.547 251 M N 0.523 120.115 119.600 -0.013 0.000 2.200 251 M HA 0.057 4.535 4.480 -0.002 0.000 0.265 251 M C 2.348 178.691 176.300 0.072 0.000 1.066 251 M CA 0.888 56.219 55.300 0.051 0.000 1.127 251 M CB -0.835 31.843 32.600 0.129 0.000 1.379 251 M HN 0.378 nan 8.290 nan 0.000 0.420 252 E N -0.365 119.859 120.200 0.040 0.000 2.077 252 E HA -0.141 4.207 4.350 -0.002 0.000 0.193 252 E C 2.079 178.667 176.600 -0.021 0.000 0.989 252 E CA 1.237 57.676 56.400 0.066 0.000 0.800 252 E CB -0.167 29.589 29.700 0.094 0.000 0.746 252 E HN 0.228 nan 8.360 nan 0.000 0.452 253 V N 1.668 121.468 119.914 -0.190 0.000 2.287 253 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 253 V C 2.288 178.190 176.094 -0.320 0.000 1.053 253 V CA 1.620 63.712 62.300 -0.348 0.000 1.027 253 V CB -0.435 30.981 31.823 -0.679 0.000 0.646 253 V HN 0.280 nan 8.190 nan 0.000 0.447 254 I N -0.620 119.816 120.570 -0.224 0.000 2.179 254 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 254 I C 2.418 178.492 176.117 -0.072 0.000 1.088 254 I CA 1.522 62.744 61.300 -0.129 0.000 1.357 254 I CB -0.335 37.646 38.000 -0.031 0.000 1.051 254 I HN 0.329 nan 8.210 nan 0.000 0.409 255 L N 1.122 122.306 121.223 -0.065 0.000 2.017 255 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 255 L C 2.017 178.834 176.870 -0.089 0.000 1.073 255 L CA 2.172 56.857 54.840 -0.258 0.000 0.745 255 L CB -0.777 41.133 42.059 -0.248 0.000 0.894 255 L HN 0.214 nan 8.230 nan 0.000 0.432 256 D N -1.574 118.859 120.400 0.055 0.000 2.092 256 D HA -0.271 4.368 4.640 -0.002 0.000 0.193 256 D C 2.045 178.536 176.300 0.318 0.000 0.994 256 D CA 1.737 55.855 54.000 0.197 0.000 0.828 256 D CB -0.038 40.898 40.800 0.227 0.000 0.963 256 D HN 0.533 nan 8.370 nan 0.000 0.450 257 H N -0.903 118.176 119.070 0.015 0.000 2.421 257 H HA 0.012 4.567 4.556 -0.002 0.000 0.298 257 H C 1.751 177.141 175.328 0.102 0.000 1.087 257 H CA 1.015 57.082 56.048 0.032 0.000 1.330 257 H CB -0.443 29.291 29.762 -0.047 0.000 1.388 257 H HN 0.173 nan 8.280 nan 0.000 0.526 258 L N 0.078 121.375 121.223 0.123 0.000 2.027 258 L HA -0.093 4.246 4.340 -0.002 0.000 0.206 258 L C 1.914 178.863 176.870 0.132 0.000 1.074 258 L CA 1.441 56.313 54.840 0.053 0.000 0.745 258 L CB -0.638 41.330 42.059 -0.152 0.000 0.898 258 L HN 0.225 nan 8.230 nan 0.000 0.433 259 L N -1.458 119.848 121.223 0.139 0.000 2.093 259 L HA -0.211 4.127 4.340 -0.002 0.000 0.208 259 L C 2.509 179.430 176.870 0.086 0.000 1.085 259 L CA 1.136 56.096 54.840 0.200 0.000 0.755 259 L CB -0.719 41.407 42.059 0.113 0.000 0.904 259 L HN 0.361 nan 8.230 nan 0.000 0.435 260 H N -0.738 118.331 119.070 -0.001 0.000 2.319 260 H HA -0.202 4.352 4.556 -0.003 0.000 0.299 260 H C 2.381 177.719 175.328 0.016 0.000 1.092 260 H CA 1.804 57.829 56.048 -0.037 0.000 1.302 260 H CB 0.035 29.733 29.762 -0.107 0.000 1.373 260 H HN 0.028 nan 8.280 nan 0.000 0.497 261 R N 0.885 121.504 120.500 0.198 0.000 2.081 261 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 261 R C 2.263 178.499 176.300 -0.108 0.000 1.131 261 R CA 1.401 57.538 56.100 0.061 0.000 0.960 261 R CB -0.763 29.500 30.300 -0.062 0.000 0.856 261 R HN 0.352 nan 8.270 nan 0.000 0.436 262 A N 0.449 123.175 122.820 -0.158 0.000 1.902 262 A HA -0.186 4.132 4.320 -0.002 0.000 0.217 262 A C 2.135 179.440 177.584 -0.465 0.000 1.181 262 A CA 1.775 53.568 52.037 -0.406 0.000 0.623 262 A CB -0.534 18.243 19.000 -0.372 0.000 0.818 262 A HN 0.407 nan 8.150 nan 0.000 0.443 263 K N -0.263 120.042 120.400 -0.158 0.000 2.103 263 K HA -0.132 4.186 4.320 -0.002 0.000 0.204 263 K C 1.841 178.399 176.600 -0.070 0.000 1.052 263 K CA 1.444 57.674 56.287 -0.095 0.000 0.945 263 K CB -0.126 32.463 32.500 0.148 0.000 0.722 263 K HN 0.635 nan 8.250 nan 0.000 0.443 264 E N 0.476 120.639 120.200 -0.061 0.000 2.106 264 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 264 E C 1.991 178.522 176.600 -0.115 0.000 0.984 264 E CA 0.910 57.273 56.400 -0.062 0.000 0.806 264 E CB 0.014 29.696 29.700 -0.031 0.000 0.750 264 E HN 0.286 nan 8.360 nan 0.000 0.458 265 L N -0.023 121.116 121.223 -0.141 0.000 2.156 265 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 265 L C 2.326 179.120 176.870 -0.125 0.000 1.095 265 L CA 0.681 55.448 54.840 -0.121 0.000 0.770 265 L CB -0.277 41.690 42.059 -0.153 0.000 0.914 265 L HN 0.111 nan 8.230 nan 0.000 0.439 266 F N 1.157 120.900 119.950 -0.344 0.000 2.186 266 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 266 F C 2.237 177.933 175.800 -0.174 0.000 1.090 266 F CA 1.477 59.277 58.000 -0.332 0.000 1.307 266 F CB 0.033 38.681 39.000 -0.586 0.000 1.019 266 F HN 0.038 nan 8.300 nan 0.000 0.489 267 E N -0.217 119.967 120.200 -0.027 0.000 2.481 267 E HA -0.072 4.277 4.350 -0.002 0.000 0.195 267 E C 0.032 176.560 176.600 -0.119 0.000 1.047 267 E CA -0.044 56.325 56.400 -0.052 0.000 0.867 267 E CB -0.248 29.478 29.700 0.044 0.000 0.858 267 E HN 0.397 nan 8.360 nan 0.000 0.513 268 N N 0.956 119.572 118.700 -0.140 0.000 2.422 268 N HA 0.062 4.801 4.740 -0.002 0.000 0.266 268 N C -1.855 173.619 175.510 -0.060 0.000 1.007 268 N CA -1.878 51.100 53.050 -0.120 0.000 0.941 268 N CB 1.149 39.517 38.487 -0.199 0.000 1.115 268 N HN -0.272 nan 8.380 nan 0.000 0.492 269 P HA -0.212 nan 4.420 nan 0.000 0.219 269 P C -0.600 176.713 177.300 0.021 0.000 1.159 269 P CA 1.604 64.695 63.100 -0.017 0.000 0.944 269 P CB 0.230 31.938 31.700 0.013 0.000 0.792 270 E N -2.875 117.394 120.200 0.116 0.000 3.386 270 E HA 0.241 4.590 4.350 -0.002 0.000 0.236 270 E C -0.354 176.346 176.600 0.166 0.000 1.227 270 E CA -0.144 56.318 56.400 0.103 0.000 0.970 270 E CB -0.022 29.698 29.700 0.034 0.000 1.343 270 E HN 0.233 nan 8.360 nan 0.000 0.397 271 F N 0.005 119.924 119.950 -0.051 0.000 2.784 271 F HA 0.205 4.730 4.527 -0.003 0.000 0.323 271 F C 0.015 175.793 175.800 -0.037 0.000 1.085 271 F CA -0.021 57.951 58.000 -0.047 0.000 1.196 271 F CB 1.288 40.249 39.000 -0.065 0.000 1.053 271 F HN -0.065 nan 8.300 nan 0.000 0.578 272 D N -0.892 119.563 120.400 0.093 0.000 2.491 272 D HA 0.074 4.712 4.640 -0.002 0.000 0.232 272 D C 0.418 176.695 176.300 -0.040 0.000 1.334 272 D CA -0.379 53.650 54.000 0.047 0.000 0.909 272 D CB -0.213 40.540 40.800 -0.079 0.000 1.513 272 D HN 0.206 nan 8.370 nan 0.000 0.514 273 Y N 0.388 120.663 120.300 -0.041 0.000 2.130 273 Y HA -0.326 4.222 4.550 -0.003 0.000 0.245 273 Y C 0.385 176.269 175.900 -0.026 0.000 1.287 273 Y CA 1.783 59.863 58.100 -0.033 0.000 1.047 273 Y CB -0.289 38.158 38.460 -0.021 0.000 0.849 273 Y HN 0.237 nan 8.280 nan 0.000 0.517 274 D N -0.942 118.883 120.400 -0.959 0.000 2.400 274 D HA 0.171 4.809 4.640 -0.002 0.000 0.197 274 D C -0.475 175.361 176.300 -0.773 0.000 1.295 274 D CA -0.330 53.319 54.000 -0.586 0.000 0.878 274 D CB 0.712 41.381 40.800 -0.218 0.000 1.659 274 D HN 0.279 nan 8.370 nan 0.000 0.546 275 L N 1.024 122.007 121.223 -0.400 0.000 2.599 275 L HA 0.366 4.704 4.340 -0.002 0.000 0.230 275 L C 0.817 177.738 176.870 0.086 0.000 1.141 275 L CA 0.152 54.875 54.840 -0.195 0.000 0.877 275 L CB -0.754 41.129 42.059 -0.293 0.000 1.009 275 L HN 0.359 nan 8.230 nan 0.000 0.447 276 Q N 0.640 120.443 119.800 0.004 0.000 2.448 276 Q HA -0.202 4.136 4.340 -0.002 0.000 0.356 276 Q C 0.311 176.253 176.000 -0.096 0.000 1.430 276 Q CA 1.144 56.965 55.803 0.030 0.000 1.011 276 Q CB -1.527 27.266 28.738 0.092 0.000 1.203 276 Q HN 0.804 nan 8.270 nan 0.000 0.351 277 A N -0.041 122.643 122.820 -0.227 0.000 3.176 277 A HA 0.381 4.700 4.320 -0.002 0.000 0.265 277 A C 1.264 178.610 177.584 -0.397 0.000 0.936 277 A CA 0.392 51.900 52.037 -0.882 0.000 1.033 277 A CB 0.242 18.945 19.000 -0.496 0.000 1.158 277 A HN 0.539 nan 8.150 nan 0.000 0.485 278 S N 0.182 115.797 115.700 -0.141 0.000 2.400 278 S HA -0.262 4.206 4.470 -0.002 0.000 0.234 278 S C 1.618 176.260 174.600 0.068 0.000 1.049 278 S CA 1.885 60.102 58.200 0.028 0.000 1.039 278 S CB -0.752 62.493 63.200 0.074 0.000 0.856 278 S HN 0.566 nan 8.310 nan 0.000 0.465 279 L N 0.145 121.447 121.223 0.131 0.000 2.376 279 L HA 0.168 4.506 4.340 -0.002 0.000 0.219 279 L C 2.303 179.252 176.870 0.132 0.000 1.133 279 L CA 0.639 55.577 54.840 0.162 0.000 0.816 279 L CB -0.391 41.784 42.059 0.194 0.000 0.933 279 L HN 0.320 nan 8.230 nan 0.000 0.449 280 L N -1.590 119.649 121.223 0.027 0.000 2.477 280 L HA -0.035 4.303 4.340 -0.002 0.000 0.220 280 L C 2.357 179.080 176.870 -0.244 0.000 1.106 280 L CA -0.090 54.642 54.840 -0.181 0.000 0.851 280 L CB 0.007 41.888 42.059 -0.297 0.000 0.994 280 L HN 0.005 nan 8.230 nan 0.000 0.462 281 V N 1.052 120.957 119.914 -0.016 0.000 2.250 281 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 281 V C -0.234 175.827 176.094 -0.056 0.000 1.060 281 V CA 2.231 64.528 62.300 -0.007 0.000 1.030 281 V CB -1.641 30.244 31.823 0.104 0.000 0.643 281 V HN 0.364 nan 8.190 nan 0.000 0.445 282 P HA -0.113 nan 4.420 nan 0.000 0.220 282 P C 1.487 178.641 177.300 -0.243 0.000 1.148 282 P CA 1.501 64.523 63.100 -0.131 0.000 0.803 282 P CB -0.121 31.451 31.700 -0.213 0.000 0.782 283 F N -2.296 117.477 119.950 -0.294 0.000 2.234 283 F HA 0.025 4.550 4.527 -0.002 0.000 0.296 283 F C 2.127 177.787 175.800 -0.234 0.000 1.089 283 F CA 0.913 58.590 58.000 -0.539 0.000 1.343 283 F CB -1.185 36.979 39.000 -1.393 0.000 1.040 283 F HN -0.174 nan 8.300 nan 0.000 0.498 284 F N 0.738 120.684 119.950 -0.006 0.000 2.171 284 F HA -0.178 4.347 4.527 -0.003 0.000 0.300 284 F C 2.165 177.963 175.800 -0.002 0.000 1.090 284 F CA 1.117 59.067 58.000 -0.082 0.000 1.293 284 F CB -0.486 38.032 39.000 -0.804 0.000 1.013 284 F HN -0.163 nan 8.300 nan 0.000 0.486 285 K N -0.098 120.398 120.400 0.159 0.000 2.288 285 K HA 0.060 4.379 4.320 -0.002 0.000 0.201 285 K C 1.337 178.040 176.600 0.171 0.000 1.048 285 K CA 0.750 57.172 56.287 0.225 0.000 0.956 285 K CB -0.330 32.289 32.500 0.199 0.000 0.746 285 K HN 0.359 nan 8.250 nan 0.000 0.461 286 G N 2.842 111.742 108.800 0.168 0.000 2.225 286 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.264 286 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.264 286 G C -0.555 174.399 174.900 0.091 0.000 1.060 286 G CA 0.404 45.619 45.100 0.191 0.000 0.833 286 G HN 0.376 nan 8.290 nan 0.000 0.498 287 D N -0.251 120.171 120.400 0.037 0.000 2.621 287 D HA 0.468 5.107 4.640 -0.002 0.000 0.274 287 D C 0.237 176.457 176.300 -0.134 0.000 1.215 287 D CA -0.744 53.209 54.000 -0.079 0.000 0.810 287 D CB -0.378 40.401 40.800 -0.036 0.000 1.248 287 D HN 0.390 nan 8.370 nan 0.000 0.517 288 F N -0.581 119.175 119.950 -0.323 0.000 2.458 288 F HA 0.800 5.326 4.527 -0.002 0.000 0.330 288 F C 0.121 175.764 175.800 -0.261 0.000 1.082 288 F CA -0.739 56.972 58.000 -0.482 0.000 0.995 288 F CB 1.222 39.546 39.000 -1.128 0.000 1.170 288 F HN -0.176 nan 8.300 nan 0.000 0.478 289 T N 3.206 117.731 114.554 -0.048 0.000 2.944 289 T HA 0.227 4.576 4.350 -0.002 0.000 0.284 289 T C 0.830 175.609 174.700 0.132 0.000 1.010 289 T CA -0.482 61.606 62.100 -0.021 0.000 1.025 289 T CB 1.788 70.651 68.868 -0.009 0.000 1.079 289 T HN 0.785 nan 8.240 nan 0.000 0.516 290 L N 1.794 123.070 121.223 0.089 0.000 2.012 290 L HA -0.104 4.234 4.340 -0.002 0.000 0.210 290 L C 2.398 179.389 176.870 0.201 0.000 1.073 290 L CA 1.876 56.809 54.840 0.155 0.000 0.748 290 L CB -0.710 41.391 42.059 0.069 0.000 0.891 290 L HN 0.516 nan 8.230 nan 0.000 0.431 291 Q N -0.039 119.834 119.800 0.122 0.000 2.135 291 Q HA -0.234 4.104 4.340 -0.002 0.000 0.204 291 Q C 2.158 178.236 176.000 0.131 0.000 0.981 291 Q CA 1.962 57.828 55.803 0.105 0.000 0.856 291 Q CB -0.317 28.457 28.738 0.060 0.000 0.902 291 Q HN 0.690 nan 8.270 nan 0.000 0.425 292 E N -0.575 119.719 120.200 0.155 0.000 2.106 292 E HA -0.176 4.172 4.350 -0.002 0.000 0.192 292 E C 1.722 178.522 176.600 0.334 0.000 0.984 292 E CA 0.735 57.247 56.400 0.186 0.000 0.806 292 E CB -0.175 29.590 29.700 0.109 0.000 0.750 292 E HN 0.350 nan 8.360 nan 0.000 0.458 293 Y N 1.119 121.601 120.300 0.302 0.000 2.263 293 Y HA -0.097 4.451 4.550 -0.002 0.000 0.292 293 Y C 1.779 177.738 175.900 0.098 0.000 1.130 293 Y CA 1.096 59.403 58.100 0.345 0.000 1.179 293 Y CB 0.080 38.759 38.460 0.364 0.000 0.998 293 Y HN -0.061 nan 8.280 nan 0.000 0.532 294 L N 0.023 121.344 121.223 0.163 0.000 2.376 294 L HA -0.137 4.201 4.340 -0.002 0.000 0.219 294 L C 1.905 178.735 176.870 -0.066 0.000 1.133 294 L CA 1.076 55.935 54.840 0.030 0.000 0.816 294 L CB -0.356 41.761 42.059 0.097 0.000 0.933 294 L HN 0.119 nan 8.230 nan 0.000 0.449 295 K N 0.046 120.418 120.400 -0.047 0.000 2.432 295 K HA 0.114 4.432 4.320 -0.002 0.000 0.196 295 K C 0.394 176.897 176.600 -0.161 0.000 1.038 295 K CA 0.244 56.489 56.287 -0.071 0.000 0.986 295 K CB 0.182 32.676 32.500 -0.009 0.000 0.782 295 K HN 0.241 nan 8.250 nan 0.000 0.485 296 L N 2.199 123.254 121.223 -0.280 0.000 2.312 296 L HA 0.190 4.529 4.340 -0.002 0.000 0.281 296 L C -0.406 176.203 176.870 -0.435 0.000 1.070 296 L CA -0.510 54.080 54.840 -0.416 0.000 0.805 296 L CB 0.881 42.540 42.059 -0.666 0.000 1.174 296 L HN 0.195 nan 8.230 nan 0.000 0.434 297 D N -0.862 119.305 120.400 -0.389 0.000 2.665 297 D HA 0.169 4.807 4.640 -0.002 0.000 0.287 297 D C -0.118 175.983 176.300 -0.332 0.000 1.266 297 D CA -0.620 53.167 54.000 -0.354 0.000 0.830 297 D CB 0.741 41.379 40.800 -0.270 0.000 1.356 297 D HN 0.200 nan 8.370 nan 0.000 0.437 298 D N -0.005 120.198 120.400 -0.328 0.000 2.123 298 D HA -0.039 4.600 4.640 -0.002 0.000 0.196 298 D C 2.132 178.349 176.300 -0.137 0.000 0.992 298 D CA 2.144 55.981 54.000 -0.272 0.000 0.833 298 D CB -0.639 39.949 40.800 -0.354 0.000 0.954 298 D HN 0.610 nan 8.370 nan 0.000 0.455 299 G N 0.499 109.195 108.800 -0.172 0.000 2.418 299 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 299 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 299 G C 1.874 176.611 174.900 -0.271 0.000 1.158 299 G CA 0.748 45.748 45.100 -0.166 0.000 0.771 299 G HN 0.246 nan 8.290 nan 0.000 0.545 300 V N 0.914 120.624 119.914 -0.340 0.000 2.295 300 V HA -0.123 3.995 4.120 -0.002 0.000 0.246 300 V C 2.894 178.513 176.094 -0.791 0.000 1.049 300 V CA 1.483 63.467 62.300 -0.526 0.000 1.024 300 V CB -0.363 31.203 31.823 -0.429 0.000 0.648 300 V HN 0.347 nan 8.190 nan 0.000 0.447 301 L N -0.482 120.395 121.223 -0.577 0.000 2.156 301 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 301 L C 2.575 178.820 176.870 -1.042 0.000 1.095 301 L CA 1.297 55.667 54.840 -0.782 0.000 0.770 301 L CB -0.603 41.203 42.059 -0.422 0.000 0.914 301 L HN 0.310 nan 8.230 nan 0.000 0.439 302 S N -0.573 114.883 115.700 -0.407 0.000 2.382 302 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 302 S C 2.005 176.459 174.600 -0.243 0.000 1.027 302 S CA 1.765 59.902 58.200 -0.104 0.000 0.991 302 S CB -0.288 62.963 63.200 0.084 0.000 0.823 302 S HN 0.449 nan 8.310 nan 0.000 0.469 303 T N 1.229 115.549 114.554 -0.390 0.000 2.746 303 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 303 T C 1.457 175.946 174.700 -0.351 0.000 1.039 303 T CA 1.300 63.195 62.100 -0.342 0.000 1.142 303 T CB -0.510 68.109 68.868 -0.415 0.000 0.866 303 T HN 0.548 nan 8.240 nan 0.000 0.444 304 Y N 0.124 120.073 120.300 -0.584 0.000 2.200 304 Y HA -0.037 4.512 4.550 -0.002 0.000 0.290 304 Y C 2.226 177.412 175.900 -1.189 0.000 1.137 304 Y CA 0.547 58.126 58.100 -0.869 0.000 1.163 304 Y CB -0.595 37.273 38.460 -0.986 0.000 0.988 304 Y HN 0.193 nan 8.280 nan 0.000 0.518 305 F N -0.276 119.268 119.950 -0.678 0.000 2.134 305 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 305 F C 2.401 178.119 175.800 -0.137 0.000 1.097 305 F CA 1.080 58.810 58.000 -0.450 0.000 1.264 305 F CB -0.765 38.117 39.000 -0.196 0.000 1.001 305 F HN -0.051 nan 8.300 nan 0.000 0.479 306 T N -0.528 114.062 114.554 0.060 0.000 2.788 306 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 306 T C 1.720 176.474 174.700 0.090 0.000 1.044 306 T CA 1.307 63.455 62.100 0.081 0.000 1.139 306 T CB -0.343 68.547 68.868 0.037 0.000 0.867 306 T HN 0.357 nan 8.240 nan 0.000 0.454 307 Q N -0.583 119.240 119.800 0.039 0.000 2.297 307 Q HA -0.036 4.302 4.340 -0.002 0.000 0.204 307 Q C 1.537 177.722 176.000 0.309 0.000 0.962 307 Q CA 0.682 56.565 55.803 0.133 0.000 0.879 307 Q CB 0.012 28.825 28.738 0.124 0.000 0.947 307 Q HN 0.598 nan 8.270 nan 0.000 0.462 308 W N 0.012 121.419 121.300 0.179 0.000 3.077 308 W HA 0.110 4.768 4.660 -0.002 0.000 0.245 308 W C 1.378 177.975 176.519 0.130 0.000 1.316 308 W CA 0.219 57.659 57.345 0.158 0.000 1.537 308 W CB -0.436 29.136 29.460 0.188 0.000 1.131 308 W HN 0.254 nan 8.180 nan 0.000 0.695 309 M N -0.604 119.183 119.600 0.312 0.000 2.419 309 M HA -0.099 4.379 4.480 -0.002 0.000 0.264 309 M C 1.008 177.411 176.300 0.172 0.000 1.082 309 M CA 1.301 56.727 55.300 0.211 0.000 1.119 309 M CB -0.278 32.418 32.600 0.161 0.000 1.398 309 M HN -0.260 nan 8.290 nan 0.000 0.453 310 D N -0.009 120.504 120.400 0.190 0.000 2.305 310 D HA 0.041 4.679 4.640 -0.002 0.000 0.206 310 D C 0.306 176.707 176.300 0.169 0.000 0.974 310 D CA 0.370 54.464 54.000 0.156 0.000 0.871 310 D CB 0.222 41.115 40.800 0.155 0.000 0.947 310 D HN 0.011 nan 8.370 nan 0.000 0.516 311 V N 3.890 123.935 119.914 0.218 0.000 2.509 311 V HA -0.014 4.104 4.120 -0.002 0.000 0.297 311 V C -1.755 174.421 176.094 0.137 0.000 1.014 311 V CA -0.546 61.884 62.300 0.216 0.000 1.127 311 V CB 0.321 32.230 31.823 0.144 0.000 0.925 311 V HN 0.111 nan 8.190 nan 0.000 0.480 312 P HA 0.085 nan 4.420 nan 0.000 0.235 312 P C -0.539 176.774 177.300 0.023 0.000 1.670 312 P CA 0.491 63.619 63.100 0.047 0.000 1.017 312 P CB -0.106 31.599 31.700 0.008 0.000 1.945 313 D N -0.111 120.303 120.400 0.023 0.000 2.470 313 D HA 0.102 4.740 4.640 -0.002 0.000 0.233 313 D C 1.274 177.577 176.300 0.005 0.000 1.372 313 D CA -0.397 53.603 54.000 -0.001 0.000 0.994 313 D CB 1.120 41.912 40.800 -0.014 0.000 1.377 313 D HN -0.121 nan 8.370 nan 0.000 0.586 314 S N 3.455 119.157 115.700 0.003 0.000 2.368 314 S HA -0.261 4.207 4.470 -0.002 0.000 0.226 314 S C 2.050 176.677 174.600 0.045 0.000 1.044 314 S CA 0.909 59.122 58.200 0.022 0.000 1.062 314 S CB -0.534 62.671 63.200 0.008 0.000 0.931 314 S HN 0.638 nan 8.310 nan 0.000 0.440 315 I N 1.201 121.772 120.570 0.000 0.000 2.127 315 I HA -0.182 3.986 4.170 -0.002 0.000 0.241 315 I C 2.650 178.724 176.117 -0.071 0.000 1.075 315 I CA 1.574 62.842 61.300 -0.053 0.000 1.334 315 I CB -0.492 37.315 38.000 -0.322 0.000 1.040 315 I HN 0.273 nan 8.210 nan 0.000 0.405 316 L N 1.081 122.249 121.223 -0.091 0.000 2.046 316 L HA -0.086 4.252 4.340 -0.002 0.000 0.208 316 L C 2.367 179.282 176.870 0.076 0.000 1.077 316 L CA 2.216 57.030 54.840 -0.043 0.000 0.747 316 L CB -1.034 40.962 42.059 -0.106 0.000 0.896 316 L HN 0.197 nan 8.230 nan 0.000 0.432 317 G N -1.394 107.458 108.800 0.088 0.000 2.422 317 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.218 317 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.218 317 G C 1.302 176.287 174.900 0.141 0.000 1.146 317 G CA 0.930 46.112 45.100 0.136 0.000 0.769 317 G HN 0.481 nan 8.290 nan 0.000 0.547 318 D N 0.052 120.536 120.400 0.140 0.000 2.149 318 D HA 0.003 4.641 4.640 -0.002 0.000 0.201 318 D C 2.569 178.980 176.300 0.185 0.000 0.972 318 D CA 0.395 54.505 54.000 0.183 0.000 0.835 318 D CB -0.176 40.785 40.800 0.270 0.000 0.966 318 D HN 0.292 nan 8.370 nan 0.000 0.476 319 L N -0.035 121.270 121.223 0.138 0.000 2.093 319 L HA -0.042 4.296 4.340 -0.002 0.000 0.208 319 L C 2.507 179.438 176.870 0.101 0.000 1.085 319 L CA 1.022 55.914 54.840 0.087 0.000 0.755 319 L CB -0.453 41.612 42.059 0.010 0.000 0.904 319 L HN 0.060 nan 8.230 nan 0.000 0.435 320 A N 0.033 122.938 122.820 0.143 0.000 1.969 320 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 320 A C 2.407 180.094 177.584 0.172 0.000 1.169 320 A CA 1.685 53.830 52.037 0.179 0.000 0.635 320 A CB -0.349 18.830 19.000 0.299 0.000 0.810 320 A HN 0.318 nan 8.150 nan 0.000 0.445 321 K N -0.174 120.314 120.400 0.146 0.000 2.025 321 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 321 K C 2.205 178.851 176.600 0.078 0.000 1.049 321 K CA 1.377 57.730 56.287 0.109 0.000 0.933 321 K CB -0.181 32.383 32.500 0.107 0.000 0.714 321 K HN 0.453 nan 8.250 nan 0.000 0.438 322 R N -0.573 119.984 120.500 0.096 0.000 2.115 322 R HA -0.118 4.221 4.340 -0.002 0.000 0.230 322 R C 2.248 178.553 176.300 0.008 0.000 1.111 322 R CA 1.406 57.542 56.100 0.060 0.000 0.976 322 R CB -0.367 29.991 30.300 0.097 0.000 0.870 322 R HN 0.239 nan 8.270 nan 0.000 0.445 323 F N 1.202 121.077 119.950 -0.125 0.000 2.163 323 F HA -0.018 4.508 4.527 -0.001 0.000 0.297 323 F C 1.728 177.350 175.800 -0.296 0.000 1.094 323 F CA 1.215 59.075 58.000 -0.232 0.000 1.290 323 F CB 0.055 38.873 39.000 -0.303 0.000 1.017 323 F HN -0.139 nan 8.300 nan 0.000 0.483 324 L N -0.455 120.684 121.223 -0.139 0.000 2.313 324 L HA -0.074 4.265 4.340 -0.002 0.000 0.214 324 L C 2.039 178.766 176.870 -0.237 0.000 1.119 324 L CA 0.679 55.389 54.840 -0.216 0.000 0.809 324 L CB -0.442 41.619 42.059 0.003 0.000 0.933 324 L HN 0.180 nan 8.230 nan 0.000 0.449 325 M N -0.693 118.809 119.600 -0.162 0.000 2.561 325 M HA 0.054 4.532 4.480 -0.002 0.000 0.238 325 M C 0.110 176.306 176.300 -0.172 0.000 1.131 325 M CA 0.317 55.545 55.300 -0.120 0.000 1.046 325 M CB 0.162 32.733 32.600 -0.049 0.000 1.532 325 M HN 0.085 nan 8.290 nan 0.000 0.497 326 R N 1.727 122.035 120.500 -0.321 0.000 3.333 326 R HA -0.164 4.175 4.340 -0.002 0.000 0.256 326 R C -0.709 175.492 176.300 -0.166 0.000 1.010 326 R CA 0.769 56.662 56.100 -0.344 0.000 0.680 326 R CB -2.198 27.911 30.300 -0.319 0.000 1.102 326 R HN 0.497 nan 8.270 nan 0.000 0.440 327 K N -0.028 120.298 120.400 -0.123 0.000 2.449 327 K HA 0.461 4.780 4.320 -0.002 0.000 0.257 327 K C -2.431 174.138 176.600 -0.053 0.000 0.989 327 K CA -1.865 54.384 56.287 -0.064 0.000 0.916 327 K CB 2.247 34.727 32.500 -0.033 0.000 1.136 327 K HN -0.192 nan 8.250 nan 0.000 0.439 328 P HA 0.133 nan 4.420 nan 0.000 0.277 328 P C -0.314 176.945 177.300 -0.068 0.000 1.271 328 P CA -0.653 62.417 63.100 -0.050 0.000 0.795 328 P CB 0.899 32.580 31.700 -0.032 0.000 1.101 329 L N 0.007 121.178 121.223 -0.086 0.000 2.417 329 L HA 0.258 4.596 4.340 -0.002 0.000 0.268 329 L C 1.102 177.867 176.870 -0.175 0.000 1.158 329 L CA -0.424 54.336 54.840 -0.133 0.000 0.819 329 L CB -0.030 41.954 42.059 -0.125 0.000 1.112 329 L HN 0.348 nan 8.230 nan 0.000 0.458 330 K N 1.359 121.518 120.400 -0.402 0.000 2.107 330 K HA 0.433 4.751 4.320 -0.002 0.000 0.251 330 K C -0.387 175.696 176.600 -0.862 0.000 1.012 330 K CA -0.270 55.706 56.287 -0.518 0.000 0.920 330 K CB 1.256 33.460 32.500 -0.494 0.000 1.033 330 K HN 0.713 nan 8.250 nan 0.000 0.478 331 S N -0.001 115.366 115.700 -0.555 0.000 2.685 331 S HA 0.908 5.377 4.470 -0.002 0.000 0.282 331 S C -1.362 173.243 174.600 0.008 0.000 1.159 331 S CA -0.752 57.188 58.200 -0.434 0.000 0.833 331 S CB 1.593 64.405 63.200 -0.647 0.000 1.151 331 S HN 0.701 nan 8.310 nan 0.000 0.485 332 A N 0.830 123.757 122.820 0.179 0.000 2.572 332 A HA 0.873 5.192 4.320 -0.002 0.000 0.295 332 A C -0.130 177.595 177.584 0.234 0.000 1.072 332 A CA -0.484 51.706 52.037 0.255 0.000 0.691 332 A CB 1.199 20.431 19.000 0.387 0.000 1.291 332 A HN 1.539 nan 8.150 nan 0.000 0.404 333 T N -0.864 113.804 114.554 0.190 0.000 2.934 333 T HA 0.844 5.193 4.350 -0.002 0.000 0.283 333 T C -0.389 174.489 174.700 0.297 0.000 1.005 333 T CA -0.326 61.877 62.100 0.172 0.000 1.041 333 T CB 0.769 69.671 68.868 0.056 0.000 1.042 333 T HN 1.672 nan 8.240 nan 0.000 0.505 334 F N -2.118 117.846 119.950 0.025 0.000 2.719 334 F HA 0.647 5.172 4.527 -0.003 0.000 0.309 334 F C 0.228 176.033 175.800 0.009 0.000 1.138 334 F CA -1.076 56.931 58.000 0.011 0.000 0.943 334 F CB 1.027 40.025 39.000 -0.003 0.000 1.304 334 F HN 0.499 nan 8.300 nan 0.000 0.445 335 T N -0.459 114.116 114.554 0.036 0.000 3.053 335 T HA 0.169 4.518 4.350 -0.002 0.000 0.236 335 T C 0.261 174.973 174.700 0.021 0.000 0.996 335 T CA 0.236 62.299 62.100 -0.061 0.000 1.185 335 T CB -0.311 68.552 68.868 -0.008 0.000 0.892 335 T HN 0.591 nan 8.240 nan 0.000 0.432 336 N N 2.502 121.290 118.700 0.147 0.000 2.431 336 N HA 0.121 4.859 4.740 -0.002 0.000 0.265 336 N C 0.844 176.516 175.510 0.269 0.000 1.184 336 N CA -0.200 52.939 53.050 0.148 0.000 0.943 336 N CB 1.216 39.760 38.487 0.094 0.000 1.080 336 N HN 0.209 nan 8.380 nan 0.000 0.477 337 E N 3.194 123.515 120.200 0.201 0.000 2.158 337 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 337 E C 1.490 178.167 176.600 0.127 0.000 0.982 337 E CA 1.376 57.926 56.400 0.250 0.000 0.823 337 E CB 0.265 30.062 29.700 0.162 0.000 0.766 337 E HN 0.501 nan 8.360 nan 0.000 0.468 338 K N -0.353 120.091 120.400 0.074 0.000 2.168 338 K HA 0.008 4.326 4.320 -0.002 0.000 0.201 338 K C 1.753 178.358 176.600 0.008 0.000 1.049 338 K CA 0.560 56.866 56.287 0.031 0.000 0.974 338 K CB 0.151 32.665 32.500 0.023 0.000 0.792 338 K HN -0.046 nan 8.250 nan 0.000 0.463 339 E N 0.523 120.733 120.200 0.017 0.000 2.150 339 E HA -0.060 4.289 4.350 -0.002 0.000 0.193 339 E C 1.444 178.026 176.600 -0.031 0.000 0.985 339 E CA 0.941 57.338 56.400 -0.004 0.000 0.814 339 E CB 0.157 29.862 29.700 0.008 0.000 0.752 339 E HN 0.143 nan 8.360 nan 0.000 0.466 340 S N 0.377 116.062 115.700 -0.025 0.000 2.577 340 S HA 0.212 4.681 4.470 -0.002 0.000 0.219 340 S C 1.618 176.092 174.600 -0.210 0.000 0.962 340 S CA 0.329 58.459 58.200 -0.116 0.000 0.921 340 S CB 0.489 63.631 63.200 -0.096 0.000 0.789 340 S HN 0.273 nan 8.310 nan 0.000 0.497 341 A N 1.397 124.140 122.820 -0.128 0.000 2.066 341 A HA 0.258 4.577 4.320 -0.002 0.000 0.218 341 A C 2.199 179.701 177.584 -0.138 0.000 1.157 341 A CA 1.263 53.221 52.037 -0.132 0.000 0.670 341 A CB -0.562 18.405 19.000 -0.056 0.000 0.804 341 A HN 0.511 nan 8.150 nan 0.000 0.453 342 A N -0.917 121.827 122.820 -0.127 0.000 1.898 342 A HA 0.006 4.325 4.320 -0.002 0.000 0.214 342 A C 2.269 179.759 177.584 -0.156 0.000 1.183 342 A CA 2.005 53.973 52.037 -0.116 0.000 0.622 342 A CB -0.999 17.939 19.000 -0.104 0.000 0.824 342 A HN 0.386 nan 8.150 nan 0.000 0.444 343 T N 0.525 114.942 114.554 -0.228 0.000 2.777 343 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 343 T C 1.817 176.297 174.700 -0.367 0.000 1.040 343 T CA 1.432 63.344 62.100 -0.314 0.000 1.141 343 T CB -0.400 68.266 68.868 -0.337 0.000 0.868 343 T HN 0.395 nan 8.240 nan 0.000 0.444 344 I N 1.530 121.829 120.570 -0.452 0.000 2.127 344 I HA -0.212 3.956 4.170 -0.002 0.000 0.241 344 I C 2.994 178.916 176.117 -0.325 0.000 1.075 344 I CA 1.321 62.256 61.300 -0.608 0.000 1.334 344 I CB -0.562 37.059 38.000 -0.632 0.000 1.040 344 I HN 0.199 nan 8.210 nan 0.000 0.405 345 A N -0.032 122.680 122.820 -0.180 0.000 1.940 345 A HA -0.285 4.034 4.320 -0.002 0.000 0.219 345 A C 2.288 179.841 177.584 -0.051 0.000 1.176 345 A CA 1.617 53.608 52.037 -0.075 0.000 0.631 345 A CB -1.047 17.926 19.000 -0.045 0.000 0.814 345 A HN 0.564 nan 8.150 nan 0.000 0.446 346 Y N 1.223 121.409 120.300 -0.190 0.000 2.089 346 Y HA -0.164 4.385 4.550 -0.003 0.000 0.282 346 Y C 1.859 177.669 175.900 -0.150 0.000 1.139 346 Y CA 1.946 59.937 58.100 -0.182 0.000 1.123 346 Y CB -0.293 38.007 38.460 -0.267 0.000 0.980 346 Y HN 0.287 nan 8.280 nan 0.000 0.493 347 L N -0.263 120.820 121.223 -0.233 0.000 2.622 347 L HA 0.100 4.439 4.340 -0.002 0.000 0.233 347 L C 1.772 178.665 176.870 0.038 0.000 1.156 347 L CA 1.009 55.757 54.840 -0.154 0.000 0.866 347 L CB -1.000 40.972 42.059 -0.145 0.000 0.980 347 L HN 0.059 nan 8.230 nan 0.000 0.448 348 R N 0.381 120.879 120.500 -0.004 0.000 2.153 348 R HA 0.005 4.344 4.340 -0.002 0.000 0.218 348 R C 1.948 178.256 176.300 0.012 0.000 1.072 348 R CA 1.005 57.160 56.100 0.092 0.000 0.990 348 R CB -0.075 30.289 30.300 0.107 0.000 0.889 348 R HN 0.579 nan 8.270 nan 0.000 0.452 349 E N 0.619 120.761 120.200 -0.097 0.000 2.152 349 E HA -0.111 4.237 4.350 -0.002 0.000 0.192 349 E C 1.887 178.408 176.600 -0.131 0.000 0.983 349 E CA 0.729 57.059 56.400 -0.116 0.000 0.818 349 E CB 0.054 29.647 29.700 -0.178 0.000 0.758 349 E HN 0.276 nan 8.360 nan 0.000 0.467 350 L N 0.743 121.856 121.223 -0.184 0.000 2.141 350 L HA -0.135 4.203 4.340 -0.002 0.000 0.209 350 L C 2.338 179.144 176.870 -0.108 0.000 1.094 350 L CA 0.836 55.589 54.840 -0.145 0.000 0.763 350 L CB -0.308 41.701 42.059 -0.083 0.000 0.908 350 L HN 0.157 nan 8.230 nan 0.000 0.437 351 I N -0.547 119.988 120.570 -0.058 0.000 2.439 351 I HA -0.204 3.965 4.170 -0.002 0.000 0.251 351 I C 2.337 178.500 176.117 0.077 0.000 1.139 351 I CA 1.039 62.330 61.300 -0.015 0.000 1.438 351 I CB -0.205 37.812 38.000 0.028 0.000 1.085 351 I HN 0.290 nan 8.210 nan 0.000 0.427 352 E N 1.181 121.404 120.200 0.039 0.000 2.046 352 E HA -0.179 4.169 4.350 -0.002 0.000 0.190 352 E C 2.113 178.705 176.600 -0.013 0.000 0.982 352 E CA 0.914 57.336 56.400 0.036 0.000 0.800 352 E CB 0.028 29.744 29.700 0.028 0.000 0.756 352 E HN 0.424 nan 8.360 nan 0.000 0.449 353 K N 0.557 120.931 120.400 -0.042 0.000 2.103 353 K HA -0.144 4.174 4.320 -0.002 0.000 0.207 353 K C 2.162 178.718 176.600 -0.073 0.000 1.048 353 K CA 1.202 57.455 56.287 -0.057 0.000 0.930 353 K CB -0.117 32.340 32.500 -0.071 0.000 0.716 353 K HN -0.010 nan 8.250 nan 0.000 0.444 354 V N -0.327 119.531 119.914 -0.094 0.000 2.358 354 V HA -0.096 4.022 4.120 -0.002 0.000 0.246 354 V C 1.476 177.481 176.094 -0.148 0.000 1.047 354 V CA 1.837 64.073 62.300 -0.108 0.000 1.035 354 V CB -0.146 31.613 31.823 -0.107 0.000 0.658 354 V HN 0.686 nan 8.190 nan 0.000 0.452 355 G N -1.251 107.438 108.800 -0.185 0.000 2.363 355 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.213 355 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.213 355 G C -0.378 174.188 174.900 -0.556 0.000 1.028 355 G CA -0.678 44.216 45.100 -0.344 0.000 0.822 355 G HN 0.279 nan 8.290 nan 0.000 0.536 356 F N 1.167 121.037 119.950 -0.133 0.000 2.449 356 F HA 0.518 5.044 4.527 -0.002 0.000 0.342 356 F C 0.287 176.155 175.800 0.113 0.000 1.127 356 F CA -1.345 56.547 58.000 -0.180 0.000 0.975 356 F CB 1.685 40.486 39.000 -0.332 0.000 1.146 356 F HN -0.003 nan 8.300 nan 0.000 0.444 357 N N 5.974 124.966 118.700 0.486 0.000 2.431 357 N HA 0.100 4.838 4.740 -0.002 0.000 0.265 357 N C -1.547 174.243 175.510 0.467 0.000 1.184 357 N CA -2.059 51.248 53.050 0.428 0.000 0.943 357 N CB 0.991 39.747 38.487 0.448 0.000 1.080 357 N HN 0.211 nan 8.380 nan 0.000 0.477 358 P HA -0.186 nan 4.420 nan 0.000 0.219 358 P C 0.905 178.301 177.300 0.161 0.000 1.146 358 P CA 1.180 64.421 63.100 0.235 0.000 0.808 358 P CB 0.381 32.181 31.700 0.168 0.000 0.779 359 K N -1.016 119.432 120.400 0.080 0.000 2.211 359 K HA -0.129 4.190 4.320 -0.002 0.000 0.203 359 K C 1.284 177.656 176.600 -0.380 0.000 1.050 359 K CA 1.164 57.334 56.287 -0.195 0.000 0.945 359 K CB -0.164 32.140 32.500 -0.325 0.000 0.732 359 K HN 0.150 nan 8.250 nan 0.000 0.451 360 Y N -2.294 118.052 120.300 0.077 0.000 2.430 360 Y HA 0.122 4.671 4.550 -0.003 0.000 0.254 360 Y C 0.279 176.075 175.900 -0.173 0.000 1.088 360 Y CA -0.266 57.845 58.100 0.020 0.000 1.267 360 Y CB 0.750 39.084 38.460 -0.210 0.000 1.204 360 Y HN -0.029 nan 8.280 nan 0.000 0.515 361 Y N -0.488 119.974 120.300 0.270 0.000 2.696 361 Y HA 0.402 4.951 4.550 -0.003 0.000 0.260 361 Y C -0.013 175.890 175.900 0.005 0.000 1.165 361 Y CA -0.266 57.897 58.100 0.105 0.000 1.189 361 Y CB 0.867 39.410 38.460 0.138 0.000 1.180 361 Y HN -0.248 nan 8.280 nan 0.000 0.538 362 T N 0.531 115.154 114.554 0.116 0.000 2.889 362 T HA 0.842 5.190 4.350 -0.002 0.000 0.315 362 T C -1.170 173.566 174.700 0.059 0.000 1.291 362 T CA -0.738 61.387 62.100 0.041 0.000 1.028 362 T CB 1.972 70.922 68.868 0.138 0.000 1.235 362 T HN 0.099 nan 8.240 nan 0.000 0.491 363 A N 1.819 124.665 122.820 0.044 0.000 2.608 363 A HA 0.828 5.147 4.320 -0.002 0.000 0.292 363 A C -1.969 175.814 177.584 0.331 0.000 1.066 363 A CA -0.723 51.407 52.037 0.155 0.000 0.676 363 A CB 1.097 20.093 19.000 -0.006 0.000 1.277 363 A HN 0.773 nan 8.150 nan 0.000 0.413 364 I N 2.047 122.809 120.570 0.320 0.000 2.410 364 I HA 0.404 4.573 4.170 -0.002 0.000 0.286 364 I C -0.503 175.806 176.117 0.320 0.000 1.009 364 I CA -0.576 60.958 61.300 0.390 0.000 1.111 364 I CB 1.849 40.058 38.000 0.348 0.000 1.262 364 I HN 0.634 nan 8.210 nan 0.000 0.443 365 N N 3.951 122.882 118.700 0.385 0.000 2.321 365 N HA 0.716 5.454 4.740 -0.002 0.000 0.290 365 N C -1.373 174.244 175.510 0.177 0.000 1.212 365 N CA -0.404 52.816 53.050 0.284 0.000 0.767 365 N CB 2.387 41.110 38.487 0.393 0.000 1.494 365 N HN 0.678 nan 8.380 nan 0.000 0.479 366 S N -0.566 115.194 115.700 0.100 0.000 2.565 366 S HA 0.549 5.018 4.470 -0.002 0.000 0.274 366 S C -1.035 173.560 174.600 -0.009 0.000 1.144 366 S CA -0.842 57.366 58.200 0.013 0.000 0.849 366 S CB 1.037 64.223 63.200 -0.023 0.000 1.103 366 S HN 0.461 nan 8.310 nan 0.000 0.455 371 P HA 0.276 nan 4.420 nan 0.000 0.284 371 P C -1.652 175.820 177.300 0.287 0.000 1.292 371 P CA -0.295 63.020 63.100 0.359 0.000 0.800 371 P CB 0.544 32.416 31.700 0.286 0.000 1.188 372 Y N 0.403 120.774 120.300 0.118 0.000 2.327 372 Y HA 0.363 4.912 4.550 -0.002 0.000 0.336 372 Y C -0.784 175.176 175.900 0.100 0.000 1.035 372 Y CA -0.018 58.145 58.100 0.106 0.000 1.165 372 Y CB 0.379 38.886 38.460 0.079 0.000 1.181 372 Y HN 0.183 nan 8.280 nan 0.000 0.494 373 D N 7.958 128.074 120.400 -0.474 0.000 2.736 373 D HA 0.109 4.747 4.640 -0.002 0.000 0.243 373 D C -0.580 175.418 176.300 -0.502 0.000 1.304 373 D CA -0.351 53.393 54.000 -0.428 0.000 0.934 373 D CB 0.888 41.541 40.800 -0.245 0.000 1.382 373 D HN 0.479 nan 8.370 nan 0.000 0.571 374 F N 1.095 120.775 119.950 -0.451 0.000 2.586 374 F HA 0.207 4.733 4.527 -0.003 0.000 0.335 374 F C 0.818 176.559 175.800 -0.098 0.000 1.210 374 F CA -1.150 56.721 58.000 -0.216 0.000 1.359 374 F CB -0.110 38.844 39.000 -0.077 0.000 1.142 374 F HN 0.382 nan 8.300 nan 0.000 0.606 375 Y N 0.467 120.819 120.300 0.086 0.000 2.993 375 Y HA 0.190 4.738 4.550 -0.003 0.000 0.340 375 Y C 0.106 175.942 175.900 -0.105 0.000 1.273 375 Y CA -1.006 57.104 58.100 0.016 0.000 1.545 375 Y CB 0.198 38.724 38.460 0.112 0.000 1.275 375 Y HN 0.663 nan 8.280 nan 0.000 0.617 384 T N -1.564 113.059 114.554 0.115 0.000 3.091 384 T HA 0.047 4.395 4.350 -0.002 0.000 0.277 384 T C 0.603 175.404 174.700 0.169 0.000 0.996 384 T CA -0.191 61.989 62.100 0.133 0.000 0.897 384 T CB 0.223 69.157 68.868 0.109 0.000 1.109 384 T HN 0.531 nan 8.240 nan 0.000 0.534 385 Q N 1.435 121.340 119.800 0.177 0.000 2.211 385 Q HA 0.483 4.822 4.340 -0.002 0.000 0.231 385 Q C -0.164 175.990 176.000 0.256 0.000 0.865 385 Q CA -0.387 55.533 55.803 0.195 0.000 0.997 385 Q CB -0.399 28.419 28.738 0.132 0.000 1.101 385 Q HN 0.581 nan 8.270 nan 0.000 0.468 386 I N 1.029 121.789 120.570 0.316 0.000 2.769 386 I HA 0.272 4.441 4.170 -0.002 0.000 0.298 386 I C -0.461 175.889 176.117 0.389 0.000 1.128 386 I CA -1.292 60.266 61.300 0.430 0.000 1.031 386 I CB 2.254 40.457 38.000 0.337 0.000 1.235 386 I HN 0.096 nan 8.210 nan 0.000 0.423 387 E N 6.251 126.686 120.200 0.393 0.000 2.197 387 E HA 0.567 4.915 4.350 -0.002 0.000 0.281 387 E C -1.291 175.429 176.600 0.201 0.000 0.995 387 E CA -0.581 55.958 56.400 0.231 0.000 0.808 387 E CB 2.246 31.972 29.700 0.042 0.000 1.093 387 E HN 0.477 nan 8.360 nan 0.000 0.394 388 L N 2.599 123.941 121.223 0.198 0.000 2.331 388 L HA 0.515 4.854 4.340 -0.002 0.000 0.275 388 L C 0.277 177.193 176.870 0.077 0.000 1.022 388 L CA -0.835 54.059 54.840 0.090 0.000 0.812 388 L CB 1.207 43.266 42.059 0.001 0.000 1.257 388 L HN 0.412 nan 8.230 nan 0.000 0.435 389 M N 2.026 121.625 119.600 -0.002 0.000 2.393 389 M HA 0.397 4.876 4.480 -0.002 0.000 0.316 389 M C -0.999 175.251 176.300 -0.084 0.000 1.087 389 M CA -0.474 54.822 55.300 -0.007 0.000 0.937 389 M CB 2.349 34.946 32.600 -0.005 0.000 1.668 389 M HN 0.488 nan 8.290 nan 0.000 0.438 390 Q N 2.581 122.322 119.800 -0.097 0.000 2.278 390 Q HA 0.357 4.696 4.340 -0.002 0.000 0.257 390 Q C -0.378 175.581 176.000 -0.068 0.000 0.928 390 Q CA -0.205 55.528 55.803 -0.117 0.000 0.932 390 Q CB 2.332 30.982 28.738 -0.148 0.000 1.221 390 Q HN 0.623 nan 8.270 nan 0.000 0.434 391 K N 1.158 121.521 120.400 -0.062 0.000 3.844 391 K HA 0.123 4.442 4.320 -0.002 0.000 0.187 391 K C -0.378 176.202 176.600 -0.033 0.000 1.145 391 K CA -0.399 55.864 56.287 -0.039 0.000 1.712 391 K CB 0.254 32.732 32.500 -0.036 0.000 2.385 391 K HN 0.401 nan 8.250 nan 0.000 0.570 392 D N 0.307 120.691 120.400 -0.027 0.000 2.896 392 D HA 0.229 4.868 4.640 -0.002 0.000 0.240 392 D C 0.485 176.770 176.300 -0.024 0.000 1.193 392 D CA 0.395 54.383 54.000 -0.019 0.000 0.983 392 D CB 0.321 41.114 40.800 -0.012 0.000 1.074 392 D HN 0.755 nan 8.370 nan 0.000 0.496 393 G N 0.419 109.197 108.800 -0.036 0.000 2.611 393 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.208 393 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.208 393 G C 0.685 175.547 174.900 -0.064 0.000 1.201 393 G CA 0.027 45.103 45.100 -0.040 0.000 0.739 393 G HN 0.553 nan 8.290 nan 0.000 0.528 394 S N 1.130 116.795 115.700 -0.058 0.000 2.596 394 S HA 0.671 5.140 4.470 -0.002 0.000 0.260 394 S C 0.110 174.646 174.600 -0.107 0.000 1.336 394 S CA -0.051 58.107 58.200 -0.069 0.000 0.993 394 S CB 1.358 64.531 63.200 -0.046 0.000 0.923 394 S HN 0.894 nan 8.310 nan 0.000 0.567 395 L N 1.162 122.317 121.223 -0.113 0.000 2.341 395 L HA 0.789 5.127 4.340 -0.002 0.000 0.278 395 L C -0.558 176.264 176.870 -0.080 0.000 1.005 395 L CA -0.894 53.862 54.840 -0.140 0.000 0.818 395 L CB 1.842 43.775 42.059 -0.210 0.000 1.259 395 L HN 0.603 nan 8.230 nan 0.000 0.418 396 V N 2.254 122.129 119.914 -0.064 0.000 2.925 396 V HA 0.504 4.623 4.120 -0.002 0.000 0.311 396 V C -0.966 175.119 176.094 -0.014 0.000 1.104 396 V CA -0.435 61.843 62.300 -0.037 0.000 0.954 396 V CB 2.634 34.433 31.823 -0.040 0.000 1.022 396 V HN 0.888 nan 8.190 nan 0.000 0.427 397 E N 4.505 124.709 120.200 0.007 0.000 2.283 397 E HA 0.337 4.685 4.350 -0.002 0.000 0.271 397 E C 0.652 177.273 176.600 0.035 0.000 1.031 397 E CA -0.352 56.082 56.400 0.057 0.000 0.868 397 E CB 1.244 31.015 29.700 0.118 0.000 1.094 397 E HN 0.486 nan 8.360 nan 0.000 0.401 398 L N 2.721 123.996 121.223 0.087 0.000 1.978 398 L HA -0.217 4.121 4.340 -0.002 0.000 0.218 398 L C 2.147 179.042 176.870 0.042 0.000 1.075 398 L CA 3.025 57.894 54.840 0.049 0.000 0.767 398 L CB -1.187 40.894 42.059 0.037 0.000 0.890 398 L HN 0.852 nan 8.230 nan 0.000 0.434 399 A N -2.455 120.429 122.820 0.106 0.000 2.178 399 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 399 A C 2.127 179.655 177.584 -0.093 0.000 1.157 399 A CA 1.923 53.983 52.037 0.037 0.000 0.689 399 A CB -0.963 18.098 19.000 0.103 0.000 0.787 399 A HN 0.592 nan 8.150 nan 0.000 0.465 400 T N -1.270 113.204 114.554 -0.133 0.000 3.043 400 T HA 0.046 4.394 4.350 -0.002 0.000 0.263 400 T C 1.360 176.013 174.700 -0.079 0.000 1.094 400 T CA 1.467 63.481 62.100 -0.143 0.000 1.127 400 T CB 0.109 68.891 68.868 -0.143 0.000 0.905 400 T HN 0.204 nan 8.240 nan 0.000 0.490 401 V N -0.048 119.830 119.914 -0.060 0.000 3.604 401 V HA 0.301 4.419 4.120 -0.002 0.000 0.277 401 V C 0.705 176.771 176.094 -0.048 0.000 1.399 401 V CA -0.058 62.211 62.300 -0.052 0.000 1.034 401 V CB 0.868 32.655 31.823 -0.060 0.000 0.824 401 V HN 0.271 nan 8.190 nan 0.000 0.439 402 S N 1.012 116.689 115.700 -0.039 0.000 2.601 402 S HA 0.409 4.878 4.470 -0.002 0.000 0.312 402 S C -1.671 172.927 174.600 -0.003 0.000 1.107 402 S CA -1.298 56.886 58.200 -0.026 0.000 1.129 402 S CB 1.509 64.686 63.200 -0.038 0.000 0.982 402 S HN 0.097 nan 8.310 nan 0.000 0.469 403 P HA -0.110 nan 4.420 nan 0.000 0.217 403 P C 1.458 178.762 177.300 0.006 0.000 1.148 403 P CA 0.467 63.570 63.100 0.005 0.000 0.828 403 P CB 0.143 31.847 31.700 0.006 0.000 0.783 404 L N -0.713 120.513 121.223 0.004 0.000 2.027 404 L HA -0.107 4.231 4.340 -0.002 0.000 0.206 404 L C 2.106 178.971 176.870 -0.008 0.000 1.074 404 L CA 1.861 56.695 54.840 -0.011 0.000 0.745 404 L CB -1.100 40.952 42.059 -0.012 0.000 0.898 404 L HN -0.196 nan 8.230 nan 0.000 0.433 405 V N 0.142 120.064 119.914 0.014 0.000 2.427 405 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 405 V C 2.799 178.958 176.094 0.108 0.000 1.051 405 V CA 1.415 63.751 62.300 0.060 0.000 1.048 405 V CB -1.332 30.538 31.823 0.077 0.000 0.666 405 V HN 0.589 nan 8.190 nan 0.000 0.456 406 A N 0.060 122.930 122.820 0.083 0.000 1.972 406 A HA -0.072 4.246 4.320 -0.002 0.000 0.219 406 A C 2.391 180.019 177.584 0.074 0.000 1.169 406 A CA 1.920 54.014 52.037 0.094 0.000 0.635 406 A CB -0.588 18.443 19.000 0.051 0.000 0.810 406 A HN 0.553 nan 8.150 nan 0.000 0.446 407 A N -0.362 122.480 122.820 0.037 0.000 1.898 407 A HA 0.065 4.383 4.320 -0.002 0.000 0.216 407 A C 2.027 179.618 177.584 0.012 0.000 1.181 407 A CA 1.310 53.356 52.037 0.015 0.000 0.620 407 A CB -0.453 18.539 19.000 -0.013 0.000 0.819 407 A HN 0.454 nan 8.150 nan 0.000 0.442 408 L N -1.006 120.223 121.223 0.010 0.000 2.492 408 L HA -0.006 4.333 4.340 -0.002 0.000 0.223 408 L C 2.799 179.714 176.870 0.075 0.000 1.132 408 L CA 0.550 55.397 54.840 0.012 0.000 0.850 408 L CB -0.312 41.728 42.059 -0.033 0.000 0.966 408 L HN 0.443 nan 8.230 nan 0.000 0.454 409 A N 0.271 123.149 122.820 0.096 0.000 1.898 409 A HA 0.014 4.332 4.320 -0.002 0.000 0.214 409 A C 2.272 179.882 177.584 0.042 0.000 1.183 409 A CA 1.301 53.391 52.037 0.088 0.000 0.622 409 A CB -0.826 18.248 19.000 0.125 0.000 0.824 409 A HN 0.369 nan 8.150 nan 0.000 0.444 410 G N -1.341 107.486 108.800 0.045 0.000 2.744 410 G HA2 0.130 4.089 3.960 -0.002 0.000 0.211 410 G HA3 0.130 4.089 3.960 -0.002 0.000 0.211 410 G C 0.727 175.640 174.900 0.023 0.000 1.143 410 G CA 0.417 45.531 45.100 0.023 0.000 0.788 410 G HN 0.463 nan 8.290 nan 0.000 0.534 411 Q N 1.150 120.972 119.800 0.037 0.000 2.389 411 Q HA 0.504 4.843 4.340 -0.002 0.000 0.244 411 Q C -0.531 175.505 176.000 0.061 0.000 1.056 411 Q CA -0.142 55.688 55.803 0.045 0.000 0.908 411 Q CB 0.720 29.486 28.738 0.048 0.000 1.273 411 Q HN 0.064 nan 8.270 nan 0.000 0.471 412 S N 4.067 119.791 115.700 0.040 0.000 2.478 412 S HA 0.437 4.906 4.470 -0.002 0.000 0.312 412 S C -1.205 173.407 174.600 0.021 0.000 1.094 412 S CA -0.740 57.480 58.200 0.034 0.000 1.081 412 S CB 0.641 63.848 63.200 0.012 0.000 1.007 412 S HN 0.549 nan 8.310 nan 0.000 0.475 413 Q N 3.129 122.938 119.800 0.015 0.000 2.372 413 Q HA 0.349 4.688 4.340 -0.002 0.000 0.259 413 Q C 0.263 176.228 176.000 -0.058 0.000 0.993 413 Q CA -0.303 55.493 55.803 -0.010 0.000 0.854 413 Q CB 1.381 30.126 28.738 0.011 0.000 1.231 413 Q HN 0.863 nan 8.270 nan 0.000 0.462 414 G N 2.722 111.485 108.800 -0.061 0.000 3.343 414 G HA2 0.035 3.993 3.960 -0.002 0.000 0.264 414 G HA3 0.035 3.993 3.960 -0.002 0.000 0.264 414 G C -0.111 174.714 174.900 -0.124 0.000 0.884 414 G CA -0.308 44.740 45.100 -0.087 0.000 1.916 414 G HN 0.357 nan 8.290 nan 0.000 0.618 415 D N 0.921 121.243 120.400 -0.130 0.000 2.383 415 D HA 0.165 4.803 4.640 -0.002 0.000 0.252 415 D C 0.099 176.290 176.300 -0.181 0.000 1.166 415 D CA 0.322 54.237 54.000 -0.142 0.000 0.879 415 D CB 0.712 41.442 40.800 -0.116 0.000 1.164 415 D HN 0.388 nan 8.370 nan 0.000 0.462 416 E N 3.447 123.475 120.200 -0.286 0.000 2.216 416 E HA 0.365 4.714 4.350 -0.002 0.000 0.260 416 E C -0.286 176.142 176.600 -0.287 0.000 0.880 416 E CA -0.941 55.208 56.400 -0.419 0.000 0.765 416 E CB 1.763 30.885 29.700 -0.963 0.000 1.174 416 E HN 0.197 nan 8.360 nan 0.000 0.417 417 R N 2.060 122.560 120.500 -0.000 0.000 2.532 417 R HA 0.451 4.789 4.340 -0.002 0.000 0.295 417 R C -1.024 175.413 176.300 0.227 0.000 0.968 417 R CA -0.837 55.280 56.100 0.028 0.000 0.916 417 R CB 1.372 31.511 30.300 -0.267 0.000 1.124 417 R HN 0.474 nan 8.270 nan 0.000 0.463 418 F N 3.108 123.084 119.950 0.043 0.000 2.427 418 F HA 0.394 4.920 4.527 -0.002 0.000 0.348 418 F C -1.241 174.560 175.800 0.001 0.000 1.125 418 F CA -0.910 57.154 58.000 0.107 0.000 0.989 418 F CB 0.677 39.738 39.000 0.102 0.000 1.165 418 F HN 0.373 nan 8.300 nan 0.000 0.442 419 Y N 6.366 126.361 120.300 -0.508 0.000 2.376 419 Y HA 0.649 5.197 4.550 -0.003 0.000 0.325 419 Y C -0.455 175.113 175.900 -0.553 0.000 1.199 419 Y CA -0.637 57.171 58.100 -0.488 0.000 1.206 419 Y CB 1.266 39.535 38.460 -0.319 0.000 1.229 419 Y HN 0.555 nan 8.280 nan 0.000 0.480 420 F N -1.073 118.736 119.950 -0.235 0.000 2.770 420 F HA 0.657 5.182 4.527 -0.002 0.000 0.313 420 F C -3.509 172.200 175.800 -0.151 0.000 1.154 420 F CA -3.164 54.711 58.000 -0.207 0.000 0.923 420 F CB 0.743 39.674 39.000 -0.115 0.000 1.301 420 F HN 0.100 nan 8.300 nan 0.000 0.449 421 P HA 0.238 nan 4.420 nan 0.000 0.271 421 P C -0.101 177.128 177.300 -0.118 0.000 1.218 421 P CA -0.273 62.680 63.100 -0.245 0.000 0.780 421 P CB 1.039 32.337 31.700 -0.669 0.000 0.901 422 K N 1.532 121.867 120.400 -0.109 0.000 2.209 422 K HA -0.170 4.149 4.320 -0.002 0.000 0.204 422 K C 1.222 177.844 176.600 0.037 0.000 1.048 422 K CA 1.425 57.699 56.287 -0.021 0.000 0.940 422 K CB -0.114 32.367 32.500 -0.031 0.000 0.729 422 K HN 0.560 nan 8.250 nan 0.000 0.451 423 E N 0.177 120.371 120.200 -0.010 0.000 2.515 423 E HA -0.093 4.255 4.350 -0.002 0.000 0.201 423 E C 1.440 178.109 176.600 0.114 0.000 1.071 423 E CA 0.425 56.848 56.400 0.039 0.000 0.880 423 E CB 0.057 29.813 29.700 0.093 0.000 0.828 423 E HN 0.238 nan 8.360 nan 0.000 0.540 424 M N -0.260 119.388 119.600 0.080 0.000 2.447 424 M HA 0.020 4.499 4.480 -0.002 0.000 0.264 424 M C 1.362 177.823 176.300 0.267 0.000 1.095 424 M CA 0.950 56.291 55.300 0.067 0.000 1.125 424 M CB -0.020 32.287 32.600 -0.488 0.000 1.389 424 M HN 0.130 nan 8.290 nan 0.000 0.459 425 L N -0.140 121.237 121.223 0.255 0.000 2.848 425 L HA 0.155 4.493 4.340 -0.002 0.000 0.240 425 L C -0.486 176.453 176.870 0.115 0.000 1.232 425 L CA -0.311 54.676 54.840 0.246 0.000 1.031 425 L CB -0.262 41.959 42.059 0.270 0.000 1.338 425 L HN 0.014 nan 8.230 nan 0.000 0.509 437 D N 1.466 121.662 120.400 -0.340 0.000 2.433 437 D HA 0.109 4.747 4.640 -0.002 0.000 0.211 437 D C 1.339 177.662 176.300 0.039 0.000 1.114 437 D CA 0.362 54.331 54.000 -0.052 0.000 0.837 437 D CB 0.310 40.902 40.800 -0.347 0.000 0.984 437 D HN 0.525 nan 8.370 nan 0.000 0.505 438 E N 0.142 120.325 120.200 -0.028 0.000 2.274 438 E HA -0.066 4.282 4.350 -0.002 0.000 0.194 438 E C 1.363 177.983 176.600 0.033 0.000 0.996 438 E CA 0.898 57.301 56.400 0.006 0.000 0.840 438 E CB 0.180 29.880 29.700 -0.001 0.000 0.772 438 E HN 0.089 nan 8.360 nan 0.000 0.491 439 T N 0.108 114.655 114.554 -0.013 0.000 2.896 439 T HA -0.085 4.264 4.350 -0.002 0.000 0.263 439 T C 1.410 176.098 174.700 -0.020 0.000 1.050 439 T CA 0.779 62.841 62.100 -0.063 0.000 1.140 439 T CB -0.264 68.486 68.868 -0.197 0.000 0.877 439 T HN 0.235 nan 8.240 nan 0.000 0.457 440 Y N 1.129 121.472 120.300 0.073 0.000 2.224 440 Y HA -0.035 4.514 4.550 -0.002 0.000 0.289 440 Y C 2.775 178.754 175.900 0.132 0.000 1.146 440 Y CA 0.729 58.888 58.100 0.099 0.000 1.182 440 Y CB -0.149 38.343 38.460 0.055 0.000 0.983 440 Y HN -0.044 nan 8.280 nan 0.000 0.524 441 R N 0.708 121.346 120.500 0.230 0.000 2.115 441 R HA -0.128 4.211 4.340 -0.002 0.000 0.226 441 R C 2.016 178.393 176.300 0.128 0.000 1.100 441 R CA 1.461 57.647 56.100 0.143 0.000 0.980 441 R CB -0.276 30.072 30.300 0.080 0.000 0.875 441 R HN 0.298 nan 8.270 nan 0.000 0.445 442 E N -0.860 119.432 120.200 0.152 0.000 2.107 442 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 442 E C 1.577 178.348 176.600 0.285 0.000 0.982 442 E CA 1.134 57.645 56.400 0.184 0.000 0.809 442 E CB -0.390 29.429 29.700 0.197 0.000 0.756 442 E HN 0.338 nan 8.360 nan 0.000 0.459 443 F N 1.045 121.077 119.950 0.137 0.000 2.084 443 F HA -0.136 4.390 4.527 -0.003 0.000 0.296 443 F C 2.382 178.261 175.800 0.132 0.000 1.111 443 F CA 1.967 60.047 58.000 0.134 0.000 1.224 443 F CB -0.659 38.354 39.000 0.021 0.000 0.991 443 F HN 0.138 nan 8.300 nan 0.000 0.471 444 S N -1.242 114.614 115.700 0.261 0.000 2.469 444 S HA -0.207 4.262 4.470 -0.002 0.000 0.238 444 S C 2.119 176.716 174.600 -0.004 0.000 0.998 444 S CA 1.101 59.379 58.200 0.130 0.000 0.957 444 S CB -1.024 62.297 63.200 0.201 0.000 0.764 444 S HN 0.440 nan 8.310 nan 0.000 0.514 445 S N 0.174 115.839 115.700 -0.059 0.000 2.447 445 S HA 0.018 4.487 4.470 -0.002 0.000 0.233 445 S C 0.863 175.245 174.600 -0.364 0.000 1.006 445 S CA 0.400 58.469 58.200 -0.218 0.000 0.957 445 S CB -0.472 62.529 63.200 -0.330 0.000 0.773 445 S HN 0.747 nan 8.310 nan 0.000 0.507 446 Y N 0.578 120.775 120.300 -0.170 0.000 2.468 446 Y HA 0.503 5.051 4.550 -0.003 0.000 0.268 446 Y C 0.099 175.885 175.900 -0.189 0.000 1.177 446 Y CA -0.290 57.691 58.100 -0.198 0.000 1.265 446 Y CB 0.288 38.584 38.460 -0.274 0.000 1.103 446 Y HN 0.159 nan 8.280 nan 0.000 0.522 447 I N 0.390 120.936 120.570 -0.041 0.000 2.468 447 I HA 0.214 4.382 4.170 -0.002 0.000 0.285 447 I C -0.911 175.267 176.117 0.103 0.000 1.039 447 I CA -0.611 60.700 61.300 0.017 0.000 1.074 447 I CB 1.528 39.517 38.000 -0.019 0.000 1.228 447 I HN 0.063 nan 8.210 nan 0.000 0.436 448 H N 7.976 127.058 119.070 0.019 0.000 2.970 448 H HA 0.289 4.844 4.556 -0.002 0.000 0.315 448 H C -0.483 174.869 175.328 0.040 0.000 0.992 448 H CA -0.241 55.820 56.048 0.022 0.000 1.363 448 H CB 1.088 30.850 29.762 0.001 0.000 1.532 448 H HN 0.692 nan 8.280 nan 0.000 0.514 449 N N 3.411 122.012 118.700 -0.165 0.000 2.783 449 N HA -0.158 4.581 4.740 -0.002 0.000 0.247 449 N C 0.818 176.343 175.510 0.025 0.000 1.089 449 N CA 1.265 54.268 53.050 -0.078 0.000 0.690 449 N CB -1.468 36.986 38.487 -0.055 0.000 0.991 449 N HN 1.052 nan 8.380 nan 0.000 0.552 450 G N -1.705 107.132 108.800 0.061 0.000 2.198 450 G HA2 0.090 4.049 3.960 -0.002 0.000 0.257 450 G HA3 0.090 4.049 3.960 -0.002 0.000 0.257 450 G C 0.062 175.030 174.900 0.112 0.000 1.042 450 G CA 0.764 45.920 45.100 0.095 0.000 0.791 450 G HN 1.360 nan 8.290 nan 0.000 0.502 451 A N -0.782 122.113 122.820 0.125 0.000 2.572 451 A HA 0.825 5.144 4.320 -0.002 0.000 0.295 451 A C -0.004 177.652 177.584 0.121 0.000 1.072 451 A CA -0.728 51.387 52.037 0.129 0.000 0.691 451 A CB 1.222 20.289 19.000 0.111 0.000 1.291 451 A HN 0.752 nan 8.150 nan 0.000 0.404 452 L N 1.193 122.484 121.223 0.114 0.000 2.453 452 L HA 0.488 4.827 4.340 -0.002 0.000 0.261 452 L C 0.086 176.990 176.870 0.056 0.000 1.179 452 L CA -0.510 54.364 54.840 0.057 0.000 0.813 452 L CB 0.951 43.016 42.059 0.010 0.000 1.110 452 L HN 0.504 nan 8.230 nan 0.000 0.466 453 V N 0.000 119.942 119.914 0.046 0.000 2.409 453 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 453 V CA 0.000 62.320 62.300 0.033 0.000 1.235 453 V CB 0.000 31.826 31.823 0.005 0.000 1.184 453 V HN 0.000 nan 8.190 nan 0.000 0.556