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 2oby_1_D DATA FIRST_RESID -1 DATA SEQUENCE IPMLAVHFDK PGGPENLYVK EVAKPSPGEG EVLLKVAASA LNRADLMQRQ DATA SEQUENCE GQYDPPPGAS NILGLEASGH VAELGPGCQG HWKIGDTAMA LLPGGGQAQY DATA SEQUENCE VTVPEGLLMP IPEGLTLTQA AAIPEAWLTA FQLLHLVGNV QAGDYVLIHA DATA SEQUENCE GLSGVGTAAI QLTRMAGAIP LVTAGSQKKL QMAEKLGAAA GFNYKKEDFS DATA SEQUENCE EATLKFTKGA GVNLILDCIG GSYWEKNVNC LALDGRWVLY GLMGGGDING DATA SEQUENCE PLFSKLLFKR GSLITSLLRS RDNKYKQMLV NAFTEQILPH FSTEGPQRLL DATA SEQUENCE PVLDRIYPVT EIQEAHKYME ANKNIGKIVL ELPQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.079 176.117 -0.064 0.000 1.063 -1 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 -1 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 0 P HA 0.484 nan 4.420 nan 0.000 0.272 0 P C -1.041 176.268 177.300 0.015 0.000 1.223 0 P CA -0.495 62.596 63.100 -0.015 0.000 0.784 0 P CB 0.592 32.288 31.700 -0.006 0.000 0.923 1 M N 2.564 122.181 119.600 0.028 0.000 2.197 1 M HA 0.321 4.801 4.480 -0.000 0.000 0.301 1 M C -1.368 174.967 176.300 0.058 0.000 0.987 1 M CA -0.821 54.532 55.300 0.089 0.000 0.921 1 M CB 0.949 33.618 32.600 0.115 0.000 1.569 1 M HN 0.165 nan 8.290 nan 0.000 0.431 2 L N 4.486 125.748 121.223 0.066 0.000 2.426 2 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 2 L C -0.042 176.846 176.870 0.029 0.000 1.169 2 L CA -0.189 54.674 54.840 0.037 0.000 0.836 2 L CB 1.002 43.083 42.059 0.038 0.000 1.112 2 L HN 0.903 nan 8.230 nan 0.000 0.465 3 A N 2.857 125.682 122.820 0.008 0.000 2.605 3 A HA 0.575 4.895 4.320 -0.000 0.000 0.294 3 A C -1.025 176.554 177.584 -0.009 0.000 1.062 3 A CA -0.549 51.492 52.037 0.006 0.000 0.682 3 A CB 1.138 20.141 19.000 0.006 0.000 1.278 3 A HN 0.277 nan 8.150 nan 0.000 0.410 4 V N 1.767 121.686 119.914 0.008 0.000 2.715 4 V HA 0.458 4.577 4.120 -0.000 0.000 0.299 4 V C 0.210 176.311 176.094 0.011 0.000 1.054 4 V CA 0.673 62.974 62.300 0.002 0.000 1.077 4 V CB 0.948 32.793 31.823 0.036 0.000 0.972 4 V HN 1.093 nan 8.190 nan 0.000 0.484 5 H N 3.485 122.420 119.070 -0.224 0.000 3.042 5 H HA 0.676 5.232 4.556 -0.000 0.000 0.346 5 H C -1.389 173.784 175.328 -0.257 0.000 1.294 5 H CA -0.859 54.989 56.048 -0.332 0.000 1.141 5 H CB 1.804 31.266 29.762 -0.500 0.000 1.872 5 H HN 0.502 nan 8.280 nan 0.000 0.541 6 F N 1.164 120.637 119.950 -0.795 0.000 2.588 6 F HA 0.382 4.908 4.527 -0.000 0.000 0.314 6 F C -0.222 175.354 175.800 -0.374 0.000 1.134 6 F CA -0.953 56.821 58.000 -0.377 0.000 0.961 6 F CB 1.051 39.916 39.000 -0.226 0.000 1.239 6 F HN 0.372 nan 8.300 nan 0.000 0.448 7 D N 1.615 122.065 120.400 0.084 0.000 2.103 7 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 7 D C 0.073 176.413 176.300 0.066 0.000 0.978 7 D CA 1.588 55.645 54.000 0.094 0.000 0.829 7 D CB 0.192 41.117 40.800 0.210 0.000 0.981 7 D HN 0.541 nan 8.370 nan 0.000 0.464 8 K N 0.267 120.762 120.400 0.158 0.000 2.340 8 K HA 0.417 4.737 4.320 -0.000 0.000 0.244 8 K C -2.605 174.132 176.600 0.227 0.000 0.973 8 K CA -1.838 54.541 56.287 0.153 0.000 0.828 8 K CB 2.512 35.072 32.500 0.099 0.000 1.226 8 K HN -0.112 nan 8.250 nan 0.000 0.437 9 P HA 0.245 nan 4.420 nan 0.000 0.280 9 P C -0.424 176.890 177.300 0.024 0.000 1.244 9 P CA 0.001 63.160 63.100 0.098 0.000 0.784 9 P CB 1.466 33.220 31.700 0.090 0.000 0.913 10 G N 1.233 110.007 108.800 -0.043 0.000 2.435 10 G HA2 0.475 4.435 3.960 -0.000 0.000 0.228 10 G HA3 0.475 4.435 3.960 -0.000 0.000 0.228 10 G C -0.319 174.541 174.900 -0.067 0.000 1.198 10 G CA -0.067 45.012 45.100 -0.035 0.000 0.948 10 G HN 0.626 nan 8.290 nan 0.000 0.487 11 G N -0.172 108.601 108.800 -0.044 0.000 2.611 11 G HA2 0.512 4.472 3.960 -0.000 0.000 0.273 11 G HA3 0.512 4.472 3.960 -0.000 0.000 0.273 11 G C -0.696 174.162 174.900 -0.071 0.000 1.305 11 G CA 0.037 45.111 45.100 -0.043 0.000 1.010 11 G HN 0.442 nan 8.290 nan 0.000 0.509 12 P HA -0.076 nan 4.420 nan 0.000 0.223 12 P C 1.397 178.652 177.300 -0.074 0.000 1.151 12 P CA 1.069 64.119 63.100 -0.084 0.000 0.787 12 P CB 0.127 31.826 31.700 -0.003 0.000 0.788 13 E N 0.356 120.538 120.200 -0.031 0.000 2.409 13 E HA -0.152 4.198 4.350 -0.000 0.000 0.198 13 E C 0.661 177.273 176.600 0.020 0.000 1.024 13 E CA 0.873 57.270 56.400 -0.005 0.000 0.861 13 E CB -1.056 28.645 29.700 0.002 0.000 0.788 13 E HN 0.204 nan 8.360 nan 0.000 0.521 14 N N 0.636 119.345 118.700 0.014 0.000 2.398 14 N HA 0.142 4.882 4.740 -0.000 0.000 0.188 14 N C 0.115 175.729 175.510 0.173 0.000 1.122 14 N CA 0.191 53.294 53.050 0.090 0.000 0.866 14 N CB 0.173 38.703 38.487 0.072 0.000 0.970 14 N HN 0.217 nan 8.380 nan 0.000 0.462 15 L N 1.066 122.333 121.223 0.073 0.000 2.334 15 L HA 0.348 4.688 4.340 -0.000 0.000 0.277 15 L C -0.410 176.595 176.870 0.226 0.000 1.075 15 L CA -0.813 54.064 54.840 0.061 0.000 0.804 15 L CB 0.498 42.462 42.059 -0.159 0.000 1.174 15 L HN 0.167 nan 8.230 nan 0.000 0.438 16 Y N 0.364 120.697 120.300 0.055 0.000 2.788 16 Y HA 0.666 5.216 4.550 0.000 0.000 0.335 16 Y C -1.405 174.541 175.900 0.077 0.000 1.287 16 Y CA -1.458 56.674 58.100 0.054 0.000 1.068 16 Y CB 0.922 39.415 38.460 0.054 0.000 1.340 16 Y HN 0.061 nan 8.280 nan 0.000 0.449 17 V N 2.349 122.356 119.914 0.155 0.000 2.347 17 V HA 0.497 4.617 4.120 -0.000 0.000 0.280 17 V C -0.285 175.867 176.094 0.096 0.000 1.021 17 V CA -0.717 61.613 62.300 0.051 0.000 0.847 17 V CB 0.891 32.756 31.823 0.071 0.000 0.990 17 V HN 0.760 nan 8.190 nan 0.000 0.444 18 K N 3.180 123.565 120.400 -0.025 0.000 2.340 18 K HA 0.533 4.853 4.320 -0.000 0.000 0.244 18 K C -0.496 176.086 176.600 -0.030 0.000 0.973 18 K CA -0.766 55.519 56.287 -0.003 0.000 0.828 18 K CB 2.085 34.497 32.500 -0.148 0.000 1.226 18 K HN 0.692 nan 8.250 nan 0.000 0.437 19 E N 2.137 122.326 120.200 -0.017 0.000 2.052 19 E HA 0.167 4.516 4.350 -0.000 0.000 0.283 19 E C -0.662 175.901 176.600 -0.061 0.000 1.071 19 E CA -0.474 55.913 56.400 -0.022 0.000 0.851 19 E CB 1.209 30.907 29.700 -0.005 0.000 1.066 19 E HN 0.226 nan 8.360 nan 0.000 0.396 20 V N 1.469 121.346 119.914 -0.062 0.000 3.096 20 V HA 0.468 4.588 4.120 -0.000 0.000 0.319 20 V C 0.324 176.391 176.094 -0.046 0.000 1.103 20 V CA -1.245 61.005 62.300 -0.083 0.000 1.016 20 V CB 1.741 33.507 31.823 -0.096 0.000 1.090 20 V HN 0.734 nan 8.190 nan 0.000 0.449 21 A N 1.502 124.292 122.820 -0.049 0.000 2.561 21 A HA 0.141 4.461 4.320 -0.000 0.000 0.251 21 A C 0.410 177.977 177.584 -0.028 0.000 1.062 21 A CA 0.327 52.341 52.037 -0.039 0.000 0.761 21 A CB -0.421 18.556 19.000 -0.037 0.000 0.986 21 A HN 0.788 nan 8.150 nan 0.000 0.510 22 K N 4.904 125.279 120.400 -0.042 0.000 2.349 22 K HA 0.261 4.581 4.320 -0.000 0.000 0.289 22 K C -1.994 174.568 176.600 -0.063 0.000 1.064 22 K CA -1.272 54.980 56.287 -0.059 0.000 0.947 22 K CB 0.455 32.863 32.500 -0.153 0.000 1.007 22 K HN 0.592 nan 8.250 nan 0.000 0.478 23 P HA 0.078 nan 4.420 nan 0.000 0.275 23 P C -0.931 176.345 177.300 -0.040 0.000 1.266 23 P CA -0.614 62.472 63.100 -0.024 0.000 0.793 23 P CB 1.332 33.034 31.700 0.003 0.000 1.074 24 S N -0.354 115.328 115.700 -0.030 0.000 2.568 24 S HA 0.679 5.148 4.470 -0.000 0.000 0.293 24 S C -2.530 172.061 174.600 -0.015 0.000 1.089 24 S CA -1.602 56.579 58.200 -0.031 0.000 0.945 24 S CB 0.490 63.670 63.200 -0.033 0.000 1.077 24 S HN 0.211 nan 8.310 nan 0.000 0.485 25 P HA 0.531 nan 4.420 nan 0.000 0.282 25 P C -0.726 176.571 177.300 -0.006 0.000 1.286 25 P CA -0.308 62.788 63.100 -0.006 0.000 0.777 25 P CB 0.337 32.036 31.700 -0.003 0.000 1.184 26 G N -0.571 108.228 108.800 -0.003 0.000 2.287 26 G HA2 0.389 4.349 3.960 -0.000 0.000 0.303 26 G HA3 0.389 4.349 3.960 -0.000 0.000 0.303 26 G C -1.255 173.646 174.900 0.002 0.000 2.212 26 G CA -0.341 44.758 45.100 -0.001 0.000 0.928 26 G HN 0.498 nan 8.290 nan 0.000 0.440 27 E N 0.541 120.743 120.200 0.003 0.000 3.702 27 E HA 0.125 4.475 4.350 -0.000 0.000 0.159 27 E C 1.252 177.856 176.600 0.008 0.000 1.963 27 E CA 2.122 58.525 56.400 0.006 0.000 0.824 27 E CB -0.981 28.722 29.700 0.006 0.000 1.065 27 E HN 2.524 nan 8.360 nan 0.000 0.346 28 G N 2.622 111.428 108.800 0.010 0.000 2.160 28 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 28 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 28 G C -0.050 174.855 174.900 0.009 0.000 1.022 28 G CA 0.649 45.757 45.100 0.014 0.000 0.741 28 G HN 0.886 nan 8.290 nan 0.000 0.508 29 E N -1.743 118.458 120.200 0.003 0.000 2.433 29 E HA 0.768 5.117 4.350 -0.000 0.000 0.278 29 E C -0.261 176.331 176.600 -0.013 0.000 0.976 29 E CA -0.768 55.626 56.400 -0.011 0.000 0.793 29 E CB 2.454 32.147 29.700 -0.012 0.000 1.311 29 E HN 1.020 nan 8.360 nan 0.000 0.460 30 V N -1.247 118.647 119.914 -0.033 0.000 3.126 30 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 30 V C -1.047 175.036 176.094 -0.019 0.000 1.138 30 V CA -1.183 61.100 62.300 -0.028 0.000 1.034 30 V CB 1.659 33.447 31.823 -0.058 0.000 1.075 30 V HN 0.650 nan 8.190 nan 0.000 0.442 31 L N 2.211 123.440 121.223 0.011 0.000 2.272 31 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 31 L C -0.662 176.248 176.870 0.067 0.000 1.032 31 L CA -0.404 54.469 54.840 0.056 0.000 0.810 31 L CB 1.142 43.252 42.059 0.084 0.000 1.205 31 L HN 0.805 nan 8.230 nan 0.000 0.422 32 L N 5.530 126.779 121.223 0.043 0.000 2.265 32 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 32 L C -0.043 176.803 176.870 -0.040 0.000 1.033 32 L CA -0.147 54.683 54.840 -0.015 0.000 0.814 32 L CB 0.567 42.578 42.059 -0.079 0.000 1.203 32 L HN 0.427 nan 8.230 nan 0.000 0.423 33 K N 4.917 125.282 120.400 -0.059 0.000 2.166 33 K HA 0.134 4.454 4.320 -0.000 0.000 0.273 33 K C -1.008 175.460 176.600 -0.220 0.000 1.095 33 K CA -0.135 55.992 56.287 -0.266 0.000 0.985 33 K CB -0.058 32.381 32.500 -0.101 0.000 1.172 33 K HN 0.471 nan 8.250 nan 0.000 0.401 34 V N 4.712 124.460 119.914 -0.276 0.000 2.450 34 V HA -0.041 4.079 4.120 -0.000 0.000 0.281 34 V C 1.550 177.559 176.094 -0.141 0.000 1.019 34 V CA 0.285 62.481 62.300 -0.173 0.000 1.062 34 V CB 0.480 32.220 31.823 -0.139 0.000 0.979 34 V HN 0.765 nan 8.190 nan 0.000 0.477 35 A N 4.560 127.310 122.820 -0.117 0.000 1.878 35 A HA 0.618 4.938 4.320 -0.000 0.000 0.213 35 A C 1.136 178.679 177.584 -0.069 0.000 1.192 35 A CA 1.070 53.057 52.037 -0.084 0.000 0.619 35 A CB 0.077 19.014 19.000 -0.105 0.000 0.837 35 A HN 1.160 nan 8.150 nan 0.000 0.446 36 A N -1.641 121.133 122.820 -0.076 0.000 2.515 36 A HA 0.691 5.011 4.320 -0.000 0.000 0.298 36 A C -0.339 177.215 177.584 -0.050 0.000 1.059 36 A CA 0.206 52.211 52.037 -0.053 0.000 0.698 36 A CB 1.274 20.244 19.000 -0.051 0.000 1.289 36 A HN 0.516 nan 8.150 nan 0.000 0.404 37 S N -0.655 115.029 115.700 -0.027 0.000 2.851 37 S HA 0.959 5.429 4.470 -0.000 0.000 0.317 37 S C -0.608 173.992 174.600 -0.001 0.000 1.144 37 S CA 0.191 58.380 58.200 -0.019 0.000 0.862 37 S CB 1.730 64.923 63.200 -0.012 0.000 1.259 37 S HN 2.389 nan 8.310 nan 0.000 0.564 38 A N 0.625 123.449 122.820 0.006 0.000 2.606 38 A HA 0.689 5.009 4.320 -0.000 0.000 0.293 38 A C -1.756 175.835 177.584 0.012 0.000 1.082 38 A CA -0.675 51.372 52.037 0.017 0.000 0.685 38 A CB 0.700 19.713 19.000 0.022 0.000 1.284 38 A HN 0.712 nan 8.150 nan 0.000 0.408 39 L N 1.987 123.215 121.223 0.007 0.000 2.371 39 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 39 L C 0.177 177.031 176.870 -0.026 0.000 1.124 39 L CA -0.367 54.454 54.840 -0.032 0.000 0.816 39 L CB 0.830 42.844 42.059 -0.075 0.000 1.129 39 L HN 0.736 nan 8.230 nan 0.000 0.448 40 N N 1.064 119.736 118.700 -0.046 0.000 2.469 40 N HA 0.296 5.036 4.740 -0.000 0.000 0.286 40 N C 0.215 175.693 175.510 -0.053 0.000 1.275 40 N CA -0.853 52.179 53.050 -0.030 0.000 0.790 40 N CB 2.026 40.502 38.487 -0.018 0.000 1.446 40 N HN 0.392 nan 8.380 nan 0.000 0.501 41 R N 1.007 121.493 120.500 -0.022 0.000 2.148 41 R HA 0.053 4.393 4.340 -0.000 0.000 0.227 41 R C 1.896 178.198 176.300 0.002 0.000 1.103 41 R CA 1.597 57.686 56.100 -0.019 0.000 0.983 41 R CB -0.655 29.646 30.300 0.002 0.000 0.874 41 R HN 0.720 nan 8.270 nan 0.000 0.451 42 A N 0.737 123.555 122.820 -0.003 0.000 1.940 42 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 42 A C 1.520 179.072 177.584 -0.054 0.000 1.176 42 A CA 1.987 54.000 52.037 -0.041 0.000 0.631 42 A CB -0.549 18.269 19.000 -0.303 0.000 0.814 42 A HN 0.337 nan 8.150 nan 0.000 0.446 43 D N 0.083 120.446 120.400 -0.063 0.000 2.144 43 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 43 D C 1.931 178.248 176.300 0.028 0.000 0.984 43 D CA 1.107 55.096 54.000 -0.018 0.000 0.834 43 D CB -0.343 40.445 40.800 -0.021 0.000 0.955 43 D HN 0.498 nan 8.370 nan 0.000 0.465 44 L N 0.011 121.222 121.223 -0.019 0.000 2.027 44 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 44 L C 2.663 179.539 176.870 0.009 0.000 1.074 44 L CA 0.926 55.773 54.840 0.010 0.000 0.745 44 L CB -0.350 41.690 42.059 -0.031 0.000 0.898 44 L HN -0.022 nan 8.230 nan 0.000 0.433 45 M N -0.896 118.729 119.600 0.042 0.000 2.159 45 M HA -0.253 4.227 4.480 -0.000 0.000 0.263 45 M C 2.372 178.718 176.300 0.077 0.000 1.063 45 M CA 1.652 56.997 55.300 0.075 0.000 1.110 45 M CB -0.359 32.343 32.600 0.170 0.000 1.374 45 M HN 0.277 nan 8.290 nan 0.000 0.411 46 Q N 1.214 121.061 119.800 0.078 0.000 2.079 46 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 46 Q C 1.945 177.919 176.000 -0.043 0.000 0.974 46 Q CA 1.871 57.723 55.803 0.081 0.000 0.840 46 Q CB 0.004 28.789 28.738 0.080 0.000 0.898 46 Q HN 0.586 nan 8.270 nan 0.000 0.430 47 R N -0.600 119.720 120.500 -0.301 0.000 2.276 47 R HA -0.039 4.300 4.340 -0.000 0.000 0.203 47 R C 1.717 177.806 176.300 -0.352 0.000 1.017 47 R CA 1.168 56.796 56.100 -0.786 0.000 1.010 47 R CB -0.044 29.595 30.300 -1.101 0.000 0.900 47 R HN 0.317 nan 8.270 nan 0.000 0.469 48 Q N 0.108 119.818 119.800 -0.150 0.000 2.331 48 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 48 Q C 0.825 176.816 176.000 -0.015 0.000 0.944 48 Q CA 0.901 56.664 55.803 -0.066 0.000 0.892 48 Q CB 0.633 29.349 28.738 -0.036 0.000 0.983 48 Q HN 0.705 nan 8.270 nan 0.000 0.482 49 G N -0.154 108.655 108.800 0.014 0.000 2.211 49 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 49 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 49 G C 0.730 175.660 174.900 0.050 0.000 0.997 49 G CA 0.288 45.419 45.100 0.052 0.000 0.652 49 G HN 0.201 nan 8.290 nan 0.000 0.500 50 Q N -0.735 119.090 119.800 0.041 0.000 1.994 50 Q HA 0.194 4.534 4.340 -0.000 0.000 0.198 50 Q C 0.821 176.850 176.000 0.048 0.000 0.976 50 Q CA 1.141 56.956 55.803 0.019 0.000 0.828 50 Q CB -0.044 28.689 28.738 -0.007 0.000 0.894 50 Q HN 0.461 nan 8.270 nan 0.000 0.432 51 Y N 2.361 122.664 120.300 0.005 0.000 2.636 51 Y HA 0.108 4.657 4.550 -0.000 0.000 0.341 51 Y C -0.708 175.210 175.900 0.030 0.000 1.169 51 Y CA -1.350 56.758 58.100 0.013 0.000 1.498 51 Y CB -0.372 38.094 38.460 0.010 0.000 1.362 51 Y HN 0.048 nan 8.280 nan 0.000 0.494 52 D N 6.252 126.801 120.400 0.247 0.000 2.382 52 D HA 0.107 4.747 4.640 -0.000 0.000 0.245 52 D C -2.119 174.304 176.300 0.205 0.000 1.120 52 D CA -0.877 53.229 54.000 0.177 0.000 0.890 52 D CB 1.006 41.867 40.800 0.103 0.000 1.201 52 D HN 0.294 nan 8.370 nan 0.000 0.433 53 P HA 0.224 nan 4.420 nan 0.000 0.274 53 P C -2.525 174.822 177.300 0.079 0.000 1.237 53 P CA -1.175 61.976 63.100 0.086 0.000 0.793 53 P CB -0.230 31.496 31.700 0.044 0.000 0.977 54 P HA 0.214 nan 4.420 nan 0.000 0.269 54 P C -2.461 174.860 177.300 0.036 0.000 1.209 54 P CA -1.371 61.762 63.100 0.054 0.000 0.776 54 P CB -1.237 30.491 31.700 0.048 0.000 0.876 55 P HA 0.008 nan 4.420 nan 0.000 0.260 55 P C 1.156 178.467 177.300 0.018 0.000 1.172 55 P CA 1.582 64.695 63.100 0.022 0.000 0.760 55 P CB -0.282 31.429 31.700 0.018 0.000 0.773 56 G N 2.340 111.149 108.800 0.015 0.000 2.527 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 56 G C 0.513 175.419 174.900 0.010 0.000 1.177 56 G CA 0.009 45.115 45.100 0.011 0.000 0.695 56 G HN 0.848 nan 8.290 nan 0.000 0.517 57 A N 0.863 123.691 122.820 0.013 0.000 2.507 57 A HA 0.582 4.902 4.320 -0.000 0.000 0.235 57 A C 1.173 178.762 177.584 0.008 0.000 1.070 57 A CA 1.324 53.368 52.037 0.011 0.000 0.768 57 A CB 0.108 19.116 19.000 0.013 0.000 1.011 57 A HN 2.196 nan 8.150 nan 0.000 0.502 58 S N 1.183 116.886 115.700 0.005 0.000 2.562 58 S HA 0.175 4.644 4.470 -0.000 0.000 0.281 58 S C 0.217 174.819 174.600 0.004 0.000 1.333 58 S CA -0.104 58.097 58.200 0.003 0.000 1.052 58 S CB 0.230 63.432 63.200 0.003 0.000 0.884 58 S HN 0.774 nan 8.310 nan 0.000 0.506 59 N N 2.891 121.589 118.700 -0.003 0.000 2.758 59 N HA 0.252 4.992 4.740 -0.000 0.000 0.293 59 N C -0.476 175.016 175.510 -0.031 0.000 1.273 59 N CA -0.469 52.575 53.050 -0.009 0.000 1.022 59 N CB -0.343 38.130 38.487 -0.024 0.000 1.334 59 N HN 0.798 nan 8.380 nan 0.000 0.519 60 I N -0.940 119.631 120.570 0.002 0.000 2.608 60 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 60 I C -0.768 175.381 176.117 0.054 0.000 1.049 60 I CA -1.187 60.123 61.300 0.017 0.000 1.063 60 I CB 1.703 39.715 38.000 0.019 0.000 1.248 60 I HN -0.082 nan 8.210 nan 0.000 0.424 61 L N 6.402 127.687 121.223 0.103 0.000 2.483 61 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 61 L C 0.542 177.442 176.870 0.049 0.000 1.220 61 L CA 0.265 55.164 54.840 0.098 0.000 0.833 61 L CB 0.243 42.390 42.059 0.147 0.000 1.102 61 L HN 0.965 nan 8.230 nan 0.000 0.490 62 G N 2.558 111.372 108.800 0.022 0.000 3.220 62 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.636 62 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.636 62 G C -0.210 174.679 174.900 -0.018 0.000 1.226 62 G CA -0.843 44.260 45.100 0.004 0.000 1.177 62 G HN 0.535 nan 8.290 nan 0.000 0.527 63 L N 0.781 121.986 121.223 -0.030 0.000 2.509 63 L HA 0.304 4.644 4.340 -0.000 0.000 0.222 63 L C 1.397 178.249 176.870 -0.030 0.000 1.123 63 L CA 1.081 55.897 54.840 -0.039 0.000 0.856 63 L CB -0.065 41.963 42.059 -0.051 0.000 0.985 63 L HN 0.805 nan 8.230 nan 0.000 0.456 64 E N -0.243 119.942 120.200 -0.026 0.000 2.433 64 E HA 0.773 5.122 4.350 -0.000 0.000 0.278 64 E C -1.373 175.203 176.600 -0.040 0.000 0.976 64 E CA -1.043 55.337 56.400 -0.033 0.000 0.793 64 E CB 2.666 32.351 29.700 -0.024 0.000 1.311 64 E HN -0.116 nan 8.360 nan 0.000 0.460 65 A N 0.783 123.568 122.820 -0.058 0.000 2.577 65 A HA 0.585 4.905 4.320 -0.000 0.000 0.297 65 A C -1.092 176.434 177.584 -0.097 0.000 1.060 65 A CA -0.364 51.631 52.037 -0.070 0.000 0.697 65 A CB 1.658 20.617 19.000 -0.069 0.000 1.281 65 A HN 0.824 nan 8.150 nan 0.000 0.402 66 S N 0.590 116.226 115.700 -0.107 0.000 2.568 66 S HA 1.000 5.469 4.470 -0.000 0.000 0.302 66 S C 0.154 174.656 174.600 -0.164 0.000 1.082 66 S CA -0.026 58.091 58.200 -0.138 0.000 1.009 66 S CB 1.818 64.936 63.200 -0.136 0.000 1.069 66 S HN 2.634 nan 8.310 nan 0.000 0.500 67 G N 0.872 109.541 108.800 -0.218 0.000 2.336 67 G HA2 0.337 4.297 3.960 -0.000 0.000 0.286 67 G HA3 0.337 4.297 3.960 -0.000 0.000 0.286 67 G C -1.847 172.844 174.900 -0.348 0.000 1.269 67 G CA -0.909 44.022 45.100 -0.282 0.000 0.873 67 G HN 0.814 nan 8.290 nan 0.000 0.494 68 H N -0.802 118.229 119.070 -0.065 0.000 2.483 68 H HA 0.509 5.065 4.556 -0.000 0.000 0.338 68 H C -0.144 175.162 175.328 -0.036 0.000 1.152 68 H CA -0.405 55.623 56.048 -0.033 0.000 1.264 68 H CB 1.970 31.724 29.762 -0.013 0.000 1.510 68 H HN 0.274 nan 8.280 nan 0.000 0.530 69 V N 2.094 122.076 119.914 0.113 0.000 2.439 69 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 69 V C 1.135 177.287 176.094 0.096 0.000 1.040 69 V CA 0.280 62.615 62.300 0.058 0.000 1.002 69 V CB 0.469 32.332 31.823 0.066 0.000 1.000 69 V HN 0.944 nan 8.190 nan 0.000 0.477 70 A N 4.311 127.189 122.820 0.098 0.000 2.014 70 A HA 0.280 4.600 4.320 -0.000 0.000 0.210 70 A C 0.799 178.440 177.584 0.096 0.000 1.188 70 A CA 0.411 52.528 52.037 0.135 0.000 0.731 70 A CB 0.246 19.400 19.000 0.258 0.000 0.858 70 A HN 0.768 nan 8.150 nan 0.000 0.464 71 E N -0.817 119.426 120.200 0.071 0.000 2.381 71 E HA 0.465 4.815 4.350 -0.000 0.000 0.286 71 E C -2.210 174.411 176.600 0.034 0.000 0.960 71 E CA -0.652 55.775 56.400 0.044 0.000 0.793 71 E CB 1.140 30.855 29.700 0.025 0.000 1.225 71 E HN 0.080 nan 8.360 nan 0.000 0.420 72 L N 3.074 124.317 121.223 0.034 0.000 2.272 72 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 72 L C 0.820 177.702 176.870 0.020 0.000 1.032 72 L CA 0.071 54.931 54.840 0.033 0.000 0.810 72 L CB 1.431 43.518 42.059 0.047 0.000 1.205 72 L HN 0.629 nan 8.230 nan 0.000 0.422 73 G N 3.521 112.329 108.800 0.014 0.000 2.616 73 G HA2 0.484 4.444 3.960 -0.000 0.000 0.268 73 G HA3 0.484 4.444 3.960 -0.000 0.000 0.268 73 G C -2.506 172.400 174.900 0.010 0.000 1.213 73 G CA -1.047 44.058 45.100 0.008 0.000 0.926 73 G HN 0.422 nan 8.290 nan 0.000 0.523 74 P HA 0.179 nan 4.420 nan 0.000 0.269 74 P C 0.855 178.160 177.300 0.008 0.000 1.211 74 P CA 1.308 64.412 63.100 0.006 0.000 0.781 74 P CB 0.511 32.214 31.700 0.004 0.000 0.877 75 G N 0.663 109.466 108.800 0.006 0.000 2.273 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 75 G C 0.071 174.975 174.900 0.007 0.000 1.047 75 G CA -0.316 44.788 45.100 0.006 0.000 0.869 75 G HN 0.676 nan 8.290 nan 0.000 0.502 76 C N 0.584 119.889 119.300 0.009 0.000 2.499 76 C HA 0.402 4.862 4.460 -0.000 0.000 0.386 76 C C 1.686 176.668 174.990 -0.014 0.000 1.293 76 C CA -0.476 58.550 59.018 0.014 0.000 1.884 76 C CB 1.225 28.984 27.740 0.031 0.000 2.509 76 C HN 0.630 nan 8.230 nan 0.000 0.566 77 Q N 2.191 121.979 119.800 -0.020 0.000 2.259 77 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 77 Q C 1.350 177.243 176.000 -0.180 0.000 0.938 77 Q CA 0.459 56.220 55.803 -0.071 0.000 0.872 77 Q CB -0.504 28.212 28.738 -0.035 0.000 0.971 77 Q HN 0.931 nan 8.270 nan 0.000 0.494 78 G N 0.383 109.127 108.800 -0.094 0.000 2.684 78 G HA2 0.032 3.992 3.960 -0.000 0.000 0.255 78 G HA3 0.032 3.992 3.960 -0.000 0.000 0.255 78 G C -0.001 174.714 174.900 -0.308 0.000 1.219 78 G CA -0.338 44.673 45.100 -0.148 0.000 0.901 78 G HN 0.316 nan 8.290 nan 0.000 0.548 79 H N -0.856 118.161 119.070 -0.088 0.000 2.505 79 H HA 0.093 4.649 4.556 -0.000 0.000 0.289 79 H C -0.279 174.979 175.328 -0.115 0.000 1.052 79 H CA -0.626 55.359 56.048 -0.104 0.000 1.156 79 H CB 0.113 29.781 29.762 -0.156 0.000 1.507 79 H HN 0.450 nan 8.280 nan 0.000 0.548 80 W N 3.083 124.423 121.300 0.067 0.000 2.591 80 W HA 0.069 4.729 4.660 0.000 0.000 0.330 80 W C 0.517 177.062 176.519 0.043 0.000 1.435 80 W CA -0.003 57.372 57.345 0.049 0.000 1.350 80 W CB 0.372 29.849 29.460 0.028 0.000 1.434 80 W HN -0.084 nan 8.180 nan 0.000 0.553 81 K N 3.354 123.917 120.400 0.272 0.000 2.106 81 K HA 0.445 4.765 4.320 -0.000 0.000 0.246 81 K C -0.062 176.645 176.600 0.180 0.000 0.987 81 K CA -1.197 55.195 56.287 0.176 0.000 0.904 81 K CB 1.605 34.172 32.500 0.112 0.000 1.071 81 K HN 0.366 nan 8.250 nan 0.000 0.453 82 I N 1.314 121.957 120.570 0.122 0.000 2.618 82 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 82 I C 0.874 177.050 176.117 0.097 0.000 1.146 82 I CA 1.421 62.782 61.300 0.102 0.000 1.425 82 I CB 0.193 38.236 38.000 0.071 0.000 1.383 82 I HN 0.986 nan 8.210 nan 0.000 0.562 83 G N 4.572 113.436 108.800 0.107 0.000 2.175 83 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 83 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 83 G C -0.123 174.882 174.900 0.174 0.000 0.982 83 G CA -0.091 45.066 45.100 0.095 0.000 0.641 83 G HN 0.628 nan 8.290 nan 0.000 0.527 84 D N 1.693 122.218 120.400 0.208 0.000 2.345 84 D HA 0.501 5.140 4.640 -0.000 0.000 0.247 84 D C 1.130 177.575 176.300 0.243 0.000 1.108 84 D CA 0.932 55.085 54.000 0.255 0.000 0.894 84 D CB 1.127 42.147 40.800 0.367 0.000 1.203 84 D HN 0.415 nan 8.370 nan 0.000 0.430 85 T N -1.055 113.617 114.554 0.196 0.000 2.897 85 T HA 0.722 5.072 4.350 -0.000 0.000 0.294 85 T C -0.186 174.546 174.700 0.053 0.000 1.004 85 T CA -0.745 61.372 62.100 0.028 0.000 1.106 85 T CB 1.329 70.168 68.868 -0.049 0.000 0.949 85 T HN 0.422 nan 8.240 nan 0.000 0.520 86 A N 3.135 125.900 122.820 -0.092 0.000 2.586 86 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 86 A C -0.692 176.788 177.584 -0.174 0.000 1.062 86 A CA -1.246 50.709 52.037 -0.137 0.000 0.666 86 A CB 1.407 20.152 19.000 -0.424 0.000 1.281 86 A HN 1.260 nan 8.150 nan 0.000 0.421 87 M N 0.087 119.598 119.600 -0.148 0.000 2.690 87 M HA 0.974 5.454 4.480 -0.000 0.000 0.302 87 M C -0.391 175.830 176.300 -0.131 0.000 1.234 87 M CA -0.618 54.600 55.300 -0.137 0.000 0.853 87 M CB 2.241 34.769 32.600 -0.120 0.000 1.748 87 M HN 1.969 nan 8.290 nan 0.000 0.469 88 A N 1.379 124.131 122.820 -0.113 0.000 2.610 88 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 88 A C -2.157 175.384 177.584 -0.072 0.000 1.086 88 A CA -0.753 51.226 52.037 -0.096 0.000 0.677 88 A CB 1.779 20.706 19.000 -0.122 0.000 1.278 88 A HN 0.906 nan 8.150 nan 0.000 0.414 89 L N 0.991 122.179 121.223 -0.058 0.000 2.292 89 L HA 0.768 5.108 4.340 -0.000 0.000 0.284 89 L C -0.956 175.894 176.870 -0.032 0.000 1.065 89 L CA -0.033 54.781 54.840 -0.043 0.000 0.806 89 L CB 0.582 42.619 42.059 -0.037 0.000 1.175 89 L HN 0.582 nan 8.230 nan 0.000 0.431 90 L N 6.165 127.371 121.223 -0.029 0.000 2.354 90 L HA 0.586 4.926 4.340 -0.000 0.000 0.264 90 L C -1.775 175.082 176.870 -0.021 0.000 1.008 90 L CA -1.450 53.375 54.840 -0.024 0.000 0.819 90 L CB 2.028 44.070 42.059 -0.029 0.000 1.339 90 L HN 0.434 nan 8.230 nan 0.000 0.420 91 P HA 0.173 nan 4.420 nan 0.000 0.255 91 P C 0.302 177.584 177.300 -0.030 0.000 1.248 91 P CA 0.326 63.414 63.100 -0.020 0.000 0.807 91 P CB 0.966 32.666 31.700 -0.001 0.000 1.150 92 G N -1.964 106.822 108.800 -0.023 0.000 2.336 92 G HA2 0.357 4.317 3.960 -0.000 0.000 0.300 92 G HA3 0.357 4.317 3.960 -0.000 0.000 0.300 92 G C 0.072 174.968 174.900 -0.005 0.000 1.375 92 G CA 0.290 45.380 45.100 -0.015 0.000 0.885 92 G HN 0.171 nan 8.290 nan 0.000 0.599 93 G N -1.640 107.162 108.800 0.004 0.000 2.148 93 G HA2 0.088 4.048 3.960 -0.000 0.000 0.254 93 G HA3 0.088 4.048 3.960 -0.000 0.000 0.254 93 G C 1.552 176.456 174.900 0.006 0.000 0.981 93 G CA 1.599 46.705 45.100 0.009 0.000 0.670 93 G HN 2.135 nan 8.290 nan 0.000 0.528 94 G N -0.477 108.323 108.800 -0.000 0.000 2.430 94 G HA2 0.145 4.105 3.960 -0.000 0.000 0.216 94 G HA3 0.145 4.105 3.960 -0.000 0.000 0.216 94 G C 0.943 175.839 174.900 -0.007 0.000 1.146 94 G CA 0.879 45.972 45.100 -0.011 0.000 0.793 94 G HN 0.576 nan 8.290 nan 0.000 0.537 95 Q N 0.942 120.748 119.800 0.010 0.000 3.181 95 Q HA 0.587 4.927 4.340 -0.000 0.000 0.293 95 Q C -0.382 175.627 176.000 0.016 0.000 1.406 95 Q CA -0.263 55.550 55.803 0.017 0.000 1.026 95 Q CB 0.408 29.171 28.738 0.041 0.000 1.630 95 Q HN 0.356 nan 8.270 nan 0.000 0.553 96 A N 0.460 123.282 122.820 0.002 0.000 2.583 96 A HA 0.136 4.456 4.320 -0.000 0.000 0.298 96 A C 0.151 177.726 177.584 -0.015 0.000 1.055 96 A CA -0.666 51.377 52.037 0.010 0.000 0.714 96 A CB 0.987 20.004 19.000 0.029 0.000 1.277 96 A HN 0.452 nan 8.150 nan 0.000 0.406 97 Q N -0.344 119.443 119.800 -0.021 0.000 2.156 97 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 97 Q C -0.561 175.216 176.000 -0.372 0.000 0.995 97 Q CA 2.208 57.910 55.803 -0.169 0.000 0.877 97 Q CB -0.212 28.469 28.738 -0.095 0.000 0.920 97 Q HN 0.680 nan 8.270 nan 0.000 0.416 98 Y N -1.524 118.771 120.300 -0.008 0.000 2.425 98 Y HA 0.563 5.113 4.550 -0.000 0.000 0.344 98 Y C -0.569 175.319 175.900 -0.019 0.000 0.969 98 Y CA -0.945 57.147 58.100 -0.013 0.000 1.052 98 Y CB 1.959 40.412 38.460 -0.011 0.000 1.215 98 Y HN -0.252 nan 8.280 nan 0.000 0.451 99 V N 2.191 122.168 119.914 0.105 0.000 2.925 99 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 99 V C -0.772 175.341 176.094 0.031 0.000 1.104 99 V CA -0.535 61.793 62.300 0.046 0.000 0.954 99 V CB 2.439 34.264 31.823 0.002 0.000 1.022 99 V HN 0.819 nan 8.190 nan 0.000 0.427 100 T N 5.158 119.722 114.554 0.016 0.000 2.771 100 T HA 0.659 5.009 4.350 -0.000 0.000 0.291 100 T C -1.014 173.674 174.700 -0.019 0.000 0.954 100 T CA -0.183 61.917 62.100 0.001 0.000 1.045 100 T CB 0.559 69.428 68.868 0.002 0.000 0.917 100 T HN 0.687 nan 8.240 nan 0.000 0.484 101 V N 8.523 128.414 119.914 -0.038 0.000 2.569 101 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 101 V C -2.417 173.640 176.094 -0.062 0.000 1.044 101 V CA -2.057 60.208 62.300 -0.059 0.000 0.874 101 V CB 1.978 33.741 31.823 -0.099 0.000 1.002 101 V HN 0.764 nan 8.190 nan 0.000 0.424 102 P HA 0.059 nan 4.420 nan 0.000 0.264 102 P C 0.908 178.181 177.300 -0.045 0.000 1.193 102 P CA 0.103 63.187 63.100 -0.026 0.000 0.763 102 P CB 0.478 32.175 31.700 -0.004 0.000 0.810 103 E N 2.567 122.748 120.200 -0.031 0.000 2.204 103 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 103 E C 1.925 178.552 176.600 0.044 0.000 0.990 103 E CA 1.339 57.716 56.400 -0.038 0.000 0.821 103 E CB -1.008 28.729 29.700 0.062 0.000 0.750 103 E HN 0.518 nan 8.360 nan 0.000 0.477 104 G N 1.904 110.739 108.800 0.058 0.000 2.442 104 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 104 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 104 G C 1.536 176.477 174.900 0.069 0.000 1.141 104 G CA 0.740 45.890 45.100 0.083 0.000 0.763 104 G HN 0.241 nan 8.290 nan 0.000 0.554 105 L N 0.001 121.235 121.223 0.019 0.000 2.612 105 L HA 0.318 4.658 4.340 -0.000 0.000 0.230 105 L C 0.195 177.040 176.870 -0.042 0.000 1.140 105 L CA -0.562 54.279 54.840 0.002 0.000 0.896 105 L CB 0.002 42.054 42.059 -0.013 0.000 1.065 105 L HN 0.052 nan 8.230 nan 0.000 0.447 106 L N 1.359 122.531 121.223 -0.085 0.000 2.278 106 L HA 0.313 4.653 4.340 -0.000 0.000 0.287 106 L C -0.070 176.770 176.870 -0.050 0.000 1.072 106 L CA 0.683 55.359 54.840 -0.274 0.000 0.819 106 L CB 0.855 42.465 42.059 -0.749 0.000 1.176 106 L HN 0.067 nan 8.230 nan 0.000 0.435 107 M N 7.239 126.816 119.600 -0.039 0.000 2.436 107 M HA 0.501 4.981 4.480 -0.000 0.000 0.331 107 M C -2.258 174.139 176.300 0.161 0.000 1.135 107 M CA -1.777 53.602 55.300 0.131 0.000 0.987 107 M CB 2.056 34.711 32.600 0.091 0.000 1.687 107 M HN 0.338 nan 8.290 nan 0.000 0.445 108 P HA 0.259 nan 4.420 nan 0.000 0.274 108 P C -0.987 176.360 177.300 0.078 0.000 1.246 108 P CA -0.160 63.097 63.100 0.262 0.000 0.795 108 P CB 0.741 32.569 31.700 0.213 0.000 1.006 109 I N 2.366 122.959 120.570 0.038 0.000 2.312 109 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 109 I C -1.841 174.253 176.117 -0.039 0.000 1.031 109 I CA -2.276 59.000 61.300 -0.041 0.000 1.293 109 I CB 0.554 38.519 38.000 -0.058 0.000 1.403 109 I HN 0.154 nan 8.210 nan 0.000 0.484 110 P HA -0.016 nan 4.420 nan 0.000 0.264 110 P C -0.431 176.851 177.300 -0.030 0.000 1.179 110 P CA 0.054 63.133 63.100 -0.035 0.000 0.763 110 P CB 0.399 32.085 31.700 -0.024 0.000 0.806 111 E N 1.155 121.345 120.200 -0.016 0.000 2.384 111 E HA 0.271 4.621 4.350 -0.000 0.000 0.266 111 E C 1.182 177.776 176.600 -0.011 0.000 1.012 111 E CA 0.748 57.140 56.400 -0.014 0.000 0.901 111 E CB 0.192 29.884 29.700 -0.014 0.000 0.967 111 E HN 0.775 nan 8.360 nan 0.000 0.435 112 G N 2.291 111.084 108.800 -0.012 0.000 2.254 112 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.225 112 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.225 112 G C -0.153 174.738 174.900 -0.015 0.000 1.003 112 G CA -0.393 44.702 45.100 -0.008 0.000 0.622 112 G HN 0.327 nan 8.290 nan 0.000 0.507 113 L N 2.354 123.560 121.223 -0.029 0.000 2.325 113 L HA 0.642 4.982 4.340 -0.000 0.000 0.279 113 L C 1.008 177.847 176.870 -0.052 0.000 1.054 113 L CA -0.135 54.677 54.840 -0.047 0.000 0.804 113 L CB 1.433 43.441 42.059 -0.085 0.000 1.200 113 L HN 0.148 nan 8.230 nan 0.000 0.436 114 T N 2.880 117.405 114.554 -0.049 0.000 2.868 114 T HA 0.216 4.566 4.350 -0.000 0.000 0.292 114 T C 1.779 176.435 174.700 -0.073 0.000 1.028 114 T CA -0.472 61.599 62.100 -0.049 0.000 1.059 114 T CB 0.522 69.368 68.868 -0.037 0.000 0.991 114 T HN 0.429 nan 8.240 nan 0.000 0.531 115 L N 1.265 122.440 121.223 -0.080 0.000 2.129 115 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 115 L C 2.842 179.655 176.870 -0.094 0.000 1.087 115 L CA 1.349 56.122 54.840 -0.111 0.000 0.757 115 L CB -0.995 40.982 42.059 -0.137 0.000 0.896 115 L HN 0.781 nan 8.230 nan 0.000 0.434 116 T N -1.133 113.380 114.554 -0.069 0.000 2.674 116 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 116 T C 1.862 176.527 174.700 -0.058 0.000 1.039 116 T CA 1.332 63.399 62.100 -0.055 0.000 1.150 116 T CB -0.224 68.619 68.868 -0.041 0.000 0.864 116 T HN 0.399 nan 8.240 nan 0.000 0.427 117 Q N 0.740 120.503 119.800 -0.061 0.000 2.135 117 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 117 Q C 2.679 178.612 176.000 -0.111 0.000 0.981 117 Q CA 1.407 57.171 55.803 -0.065 0.000 0.856 117 Q CB -0.363 28.339 28.738 -0.061 0.000 0.902 117 Q HN 0.560 nan 8.270 nan 0.000 0.425 118 A N 1.024 123.760 122.820 -0.140 0.000 2.019 118 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 118 A C 2.251 179.745 177.584 -0.150 0.000 1.164 118 A CA 1.342 53.264 52.037 -0.192 0.000 0.644 118 A CB -0.575 18.320 19.000 -0.175 0.000 0.805 118 A HN 0.391 nan 8.150 nan 0.000 0.449 119 A N -0.395 122.366 122.820 -0.099 0.000 2.121 119 A HA 0.253 4.573 4.320 -0.000 0.000 0.218 119 A C 2.213 179.779 177.584 -0.029 0.000 1.154 119 A CA 1.541 53.539 52.037 -0.065 0.000 0.679 119 A CB -0.611 18.359 19.000 -0.050 0.000 0.795 119 A HN 0.980 nan 8.150 nan 0.000 0.458 120 A N -0.502 122.307 122.820 -0.018 0.000 2.167 120 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 120 A C 1.901 179.562 177.584 0.128 0.000 1.151 120 A CA 0.785 52.859 52.037 0.062 0.000 0.735 120 A CB -0.381 18.673 19.000 0.090 0.000 0.802 120 A HN 0.501 nan 8.150 nan 0.000 0.467 121 I N -0.070 120.489 120.570 -0.018 0.000 2.188 121 I HA -0.073 4.097 4.170 -0.000 0.000 0.237 121 I C -0.589 175.605 176.117 0.128 0.000 1.073 121 I CA 0.704 61.969 61.300 -0.058 0.000 1.359 121 I CB -1.236 36.499 38.000 -0.441 0.000 1.083 121 I HN 0.140 nan 8.210 nan 0.000 0.412 122 P HA -0.233 nan 4.420 nan 0.000 0.208 122 P C 1.431 178.728 177.300 -0.005 0.000 1.180 122 P CA 1.584 64.657 63.100 -0.045 0.000 0.935 122 P CB 0.010 31.675 31.700 -0.057 0.000 0.785 123 E N -0.453 119.761 120.200 0.024 0.000 2.077 123 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 123 E C 1.946 178.581 176.600 0.058 0.000 0.989 123 E CA 1.613 58.030 56.400 0.027 0.000 0.800 123 E CB -1.176 28.536 29.700 0.020 0.000 0.746 123 E HN 0.077 nan 8.360 nan 0.000 0.452 124 A N -0.240 122.645 122.820 0.108 0.000 1.858 124 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 124 A C 2.052 179.658 177.584 0.037 0.000 1.190 124 A CA 1.636 53.715 52.037 0.070 0.000 0.617 124 A CB -1.191 17.865 19.000 0.094 0.000 0.827 124 A HN 0.495 nan 8.150 nan 0.000 0.443 125 W N -0.414 120.912 121.300 0.043 0.000 2.476 125 W HA 0.175 4.835 4.660 -0.000 0.000 0.281 125 W C 2.020 178.514 176.519 -0.042 0.000 1.230 125 W CA 0.477 57.887 57.345 0.109 0.000 1.287 125 W CB -0.446 29.192 29.460 0.297 0.000 1.108 125 W HN 0.187 nan 8.180 nan 0.000 0.567 126 L N -0.440 120.736 121.223 -0.079 0.000 2.093 126 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 126 L C 2.296 179.203 176.870 0.062 0.000 1.085 126 L CA 1.402 56.130 54.840 -0.186 0.000 0.755 126 L CB -0.997 40.906 42.059 -0.260 0.000 0.904 126 L HN -0.070 nan 8.230 nan 0.000 0.435 127 T N -0.255 114.324 114.554 0.041 0.000 2.737 127 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 127 T C 2.031 176.720 174.700 -0.018 0.000 1.038 127 T CA 1.230 63.341 62.100 0.018 0.000 1.144 127 T CB -0.250 68.621 68.868 0.005 0.000 0.866 127 T HN 0.426 nan 8.240 nan 0.000 0.434 128 A N 1.332 124.150 122.820 -0.002 0.000 1.883 128 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 128 A C 2.040 179.693 177.584 0.115 0.000 1.186 128 A CA 1.658 53.681 52.037 -0.023 0.000 0.624 128 A CB -1.094 17.855 19.000 -0.084 0.000 0.822 128 A HN 0.491 nan 8.150 nan 0.000 0.444 129 F N 0.524 120.564 119.950 0.149 0.000 2.216 129 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 129 F C 2.422 178.347 175.800 0.208 0.000 1.085 129 F CA 2.101 60.278 58.000 0.295 0.000 1.326 129 F CB -0.297 38.983 39.000 0.465 0.000 1.027 129 F HN 0.432 nan 8.300 nan 0.000 0.497 130 Q N 0.507 120.363 119.800 0.094 0.000 1.993 130 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 130 Q C 2.321 178.270 176.000 -0.085 0.000 0.984 130 Q CA 2.269 58.060 55.803 -0.020 0.000 0.837 130 Q CB -0.392 28.391 28.738 0.076 0.000 0.902 130 Q HN 0.542 nan 8.270 nan 0.000 0.423 131 L N 0.525 121.686 121.223 -0.103 0.000 2.012 131 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 131 L C 2.564 179.348 176.870 -0.143 0.000 1.073 131 L CA 1.013 55.761 54.840 -0.153 0.000 0.748 131 L CB -0.501 41.376 42.059 -0.303 0.000 0.891 131 L HN 0.315 nan 8.230 nan 0.000 0.431 132 L N -1.418 119.702 121.223 -0.171 0.000 1.973 132 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 132 L C 2.500 179.164 176.870 -0.343 0.000 1.073 132 L CA 1.441 56.122 54.840 -0.265 0.000 0.746 132 L CB -0.567 41.294 42.059 -0.329 0.000 0.891 132 L HN 0.243 nan 8.230 nan 0.000 0.433 133 H N -0.974 117.938 119.070 -0.265 0.000 2.273 133 H HA 0.017 4.573 4.556 -0.000 0.000 0.317 133 H C 2.178 177.364 175.328 -0.236 0.000 1.062 133 H CA 0.942 56.813 56.048 -0.294 0.000 1.419 133 H CB -0.247 29.203 29.762 -0.521 0.000 1.442 133 H HN 0.016 nan 8.280 nan 0.000 0.542 134 L N 0.170 121.292 121.223 -0.168 0.000 2.042 134 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 134 L C 2.094 178.953 176.870 -0.019 0.000 1.076 134 L CA 1.086 55.873 54.840 -0.089 0.000 0.749 134 L CB -0.357 41.641 42.059 -0.101 0.000 0.893 134 L HN 0.183 nan 8.230 nan 0.000 0.432 135 V N -0.798 119.104 119.914 -0.020 0.000 2.492 135 V HA 0.035 4.155 4.120 -0.000 0.000 0.241 135 V C 2.406 178.498 176.094 -0.004 0.000 1.041 135 V CA 1.542 63.849 62.300 0.011 0.000 1.057 135 V CB -0.381 31.453 31.823 0.019 0.000 0.711 135 V HN 0.472 nan 8.190 nan 0.000 0.468 136 G N -0.669 108.109 108.800 -0.036 0.000 2.492 136 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 136 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 136 G C 0.422 175.300 174.900 -0.038 0.000 1.147 136 G CA 0.455 45.535 45.100 -0.033 0.000 0.809 136 G HN 0.619 nan 8.290 nan 0.000 0.533 137 N N -0.720 117.946 118.700 -0.057 0.000 2.681 137 N HA -0.143 4.597 4.740 -0.000 0.000 0.259 137 N C -0.480 174.992 175.510 -0.062 0.000 1.066 137 N CA -0.047 52.979 53.050 -0.039 0.000 0.717 137 N CB -1.066 37.417 38.487 -0.007 0.000 0.885 137 N HN 0.158 nan 8.380 nan 0.000 0.547 138 V N 0.938 120.765 119.914 -0.144 0.000 2.529 138 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 138 V C 0.731 176.780 176.094 -0.075 0.000 1.028 138 V CA 0.360 62.571 62.300 -0.149 0.000 1.074 138 V CB 0.943 32.595 31.823 -0.284 0.000 0.958 138 V HN 0.276 nan 8.190 nan 0.000 0.481 139 Q N 2.750 122.521 119.800 -0.048 0.000 2.297 139 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 139 Q C 0.033 176.010 176.000 -0.039 0.000 1.045 139 Q CA -0.737 55.051 55.803 -0.024 0.000 0.861 139 Q CB 1.955 30.683 28.738 -0.017 0.000 1.344 139 Q HN 0.819 nan 8.270 nan 0.000 0.452 140 A N 0.106 122.909 122.820 -0.028 0.000 2.520 140 A HA 0.451 4.771 4.320 -0.000 0.000 0.245 140 A C 1.138 178.679 177.584 -0.070 0.000 1.072 140 A CA 1.031 53.043 52.037 -0.043 0.000 0.761 140 A CB -0.594 18.390 19.000 -0.027 0.000 1.004 140 A HN 1.025 nan 8.150 nan 0.000 0.499 141 G N 2.111 110.844 108.800 -0.112 0.000 2.213 141 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 141 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 141 G C -0.126 174.619 174.900 -0.257 0.000 0.991 141 G CA 0.195 45.188 45.100 -0.177 0.000 0.629 141 G HN 0.804 nan 8.290 nan 0.000 0.517 142 D N 0.504 120.803 120.400 -0.168 0.000 2.425 142 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 142 D C 0.219 176.425 176.300 -0.157 0.000 1.147 142 D CA 0.148 54.075 54.000 -0.121 0.000 0.879 142 D CB 0.258 41.026 40.800 -0.053 0.000 1.179 142 D HN 0.245 nan 8.370 nan 0.000 0.456 143 Y N 0.888 121.203 120.300 0.024 0.000 2.436 143 Y HA 0.257 4.807 4.550 -0.000 0.000 0.336 143 Y C 0.450 176.365 175.900 0.026 0.000 1.049 143 Y CA -0.335 57.792 58.100 0.046 0.000 1.294 143 Y CB 0.690 39.194 38.460 0.074 0.000 1.179 143 Y HN 0.008 nan 8.280 nan 0.000 0.520 144 V N 5.996 126.003 119.914 0.155 0.000 2.409 144 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 144 V C -0.648 175.475 176.094 0.047 0.000 1.020 144 V CA -0.941 61.399 62.300 0.066 0.000 0.848 144 V CB 1.571 33.398 31.823 0.005 0.000 0.990 144 V HN 0.462 nan 8.190 nan 0.000 0.430 145 L N 7.009 128.237 121.223 0.008 0.000 2.289 145 L HA 0.644 4.984 4.340 -0.000 0.000 0.285 145 L C -0.496 176.276 176.870 -0.163 0.000 1.049 145 L CA 0.188 54.981 54.840 -0.078 0.000 0.804 145 L CB 0.939 42.932 42.059 -0.111 0.000 1.195 145 L HN 0.550 nan 8.230 nan 0.000 0.428 146 I N 5.217 125.675 120.570 -0.187 0.000 2.439 146 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 146 I C -0.558 175.469 176.117 -0.150 0.000 1.023 146 I CA -0.745 60.479 61.300 -0.128 0.000 1.100 146 I CB 1.025 38.996 38.000 -0.048 0.000 1.238 146 I HN 0.501 nan 8.210 nan 0.000 0.445 147 H N 4.862 123.958 119.070 0.042 0.000 2.505 147 H HA 0.371 4.927 4.556 -0.000 0.000 0.351 147 H C 0.782 176.110 175.328 -0.001 0.000 1.151 147 H CA 0.063 56.109 56.048 -0.003 0.000 1.339 147 H CB 1.699 31.430 29.762 -0.050 0.000 1.483 147 H HN 0.828 nan 8.280 nan 0.000 0.558 148 A N 1.597 124.500 122.820 0.139 0.000 2.687 148 A HA -0.193 4.127 4.320 -0.000 0.000 0.299 148 A C 1.803 179.434 177.584 0.078 0.000 1.497 148 A CA 1.009 53.096 52.037 0.082 0.000 0.751 148 A CB -2.037 16.968 19.000 0.008 0.000 1.048 148 A HN 0.953 nan 8.150 nan 0.000 0.464 149 G N -1.424 107.423 108.800 0.077 0.000 2.679 149 G HA2 0.266 4.226 3.960 -0.000 0.000 0.212 149 G HA3 0.266 4.226 3.960 -0.000 0.000 0.212 149 G C 0.782 175.695 174.900 0.022 0.000 1.137 149 G CA 1.060 46.182 45.100 0.036 0.000 0.787 149 G HN 0.811 nan 8.290 nan 0.000 0.534 150 L N 1.724 122.971 121.223 0.040 0.000 3.017 150 L HA 0.264 4.604 4.340 -0.000 0.000 0.255 150 L C 1.156 178.053 176.870 0.045 0.000 1.247 150 L CA -0.309 54.553 54.840 0.036 0.000 1.038 150 L CB 0.494 42.577 42.059 0.040 0.000 1.380 150 L HN 0.178 nan 8.230 nan 0.000 0.548 151 S N -1.501 114.224 115.700 0.041 0.000 2.661 151 S HA 0.403 4.873 4.470 -0.000 0.000 0.266 151 S C 1.526 176.144 174.600 0.031 0.000 1.211 151 S CA -0.049 58.177 58.200 0.043 0.000 0.990 151 S CB 1.063 64.290 63.200 0.044 0.000 1.032 151 S HN 0.167 nan 8.310 nan 0.000 0.565 152 G N -0.058 108.765 108.800 0.038 0.000 2.446 152 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 152 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 152 G C 1.212 176.089 174.900 -0.037 0.000 1.168 152 G CA 0.994 46.112 45.100 0.030 0.000 0.771 152 G HN 0.585 nan 8.290 nan 0.000 0.551 153 V N 1.513 121.423 119.914 -0.006 0.000 2.358 153 V HA -0.033 4.087 4.120 -0.000 0.000 0.246 153 V C 3.132 179.174 176.094 -0.087 0.000 1.047 153 V CA 1.951 64.231 62.300 -0.033 0.000 1.035 153 V CB -1.120 30.770 31.823 0.112 0.000 0.658 153 V HN 0.440 nan 8.190 nan 0.000 0.452 154 G N 0.816 109.604 108.800 -0.020 0.000 2.480 154 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 154 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 154 G C 1.800 176.638 174.900 -0.104 0.000 1.200 154 G CA 1.906 46.987 45.100 -0.032 0.000 0.782 154 G HN 0.557 nan 8.290 nan 0.000 0.554 155 T N -0.220 114.278 114.554 -0.093 0.000 2.778 155 T HA 0.029 4.379 4.350 -0.000 0.000 0.269 155 T C 2.452 176.990 174.700 -0.270 0.000 1.050 155 T CA 1.969 64.011 62.100 -0.098 0.000 1.137 155 T CB -0.359 68.504 68.868 -0.008 0.000 0.860 155 T HN 0.406 nan 8.240 nan 0.000 0.468 156 A N 1.573 124.058 122.820 -0.558 0.000 1.898 156 A HA 0.547 4.867 4.320 -0.000 0.000 0.214 156 A C 2.799 179.942 177.584 -0.735 0.000 1.183 156 A CA 1.330 52.575 52.037 -1.321 0.000 0.622 156 A CB -1.210 16.733 19.000 -1.762 0.000 0.824 156 A HN 0.705 nan 8.150 nan 0.000 0.444 157 A N 0.091 122.688 122.820 -0.373 0.000 1.930 157 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 157 A C 2.062 179.569 177.584 -0.128 0.000 1.175 157 A CA 1.346 53.269 52.037 -0.190 0.000 0.627 157 A CB -0.588 18.336 19.000 -0.126 0.000 0.815 157 A HN 0.486 nan 8.150 nan 0.000 0.443 158 I N -0.468 120.027 120.570 -0.124 0.000 2.208 158 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 158 I C 2.781 178.875 176.117 -0.039 0.000 1.097 158 I CA 1.647 62.906 61.300 -0.069 0.000 1.363 158 I CB -0.441 37.526 38.000 -0.054 0.000 1.051 158 I HN 0.470 nan 8.210 nan 0.000 0.413 159 Q N 0.348 120.124 119.800 -0.039 0.000 2.083 159 Q HA -0.103 4.237 4.340 -0.000 0.000 0.198 159 Q C 2.425 178.468 176.000 0.072 0.000 0.969 159 Q CA 1.129 56.963 55.803 0.052 0.000 0.838 159 Q CB -0.051 28.802 28.738 0.193 0.000 0.900 159 Q HN 0.516 nan 8.270 nan 0.000 0.436 160 L N 0.258 121.525 121.223 0.074 0.000 2.083 160 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 160 L C 2.406 179.328 176.870 0.086 0.000 1.083 160 L CA 1.142 56.073 54.840 0.153 0.000 0.752 160 L CB -0.615 41.582 42.059 0.230 0.000 0.899 160 L HN 0.270 nan 8.230 nan 0.000 0.433 161 T N -0.979 113.582 114.554 0.011 0.000 2.684 161 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 161 T C 2.058 176.751 174.700 -0.011 0.000 1.036 161 T CA 1.393 63.479 62.100 -0.025 0.000 1.148 161 T CB -0.162 68.683 68.868 -0.039 0.000 0.863 161 T HN 0.100 nan 8.240 nan 0.000 0.436 162 R N 0.889 121.387 120.500 -0.003 0.000 2.073 162 R HA 0.149 4.489 4.340 -0.000 0.000 0.234 162 R C 2.344 178.639 176.300 -0.010 0.000 1.134 162 R CA 1.425 57.521 56.100 -0.006 0.000 0.952 162 R CB -0.755 29.546 30.300 0.001 0.000 0.850 162 R HN 0.427 nan 8.270 nan 0.000 0.433 163 M N -0.748 118.848 119.600 -0.007 0.000 2.213 163 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 163 M C 1.611 177.903 176.300 -0.014 0.000 1.062 163 M CA 1.982 57.256 55.300 -0.044 0.000 1.105 163 M CB -0.060 32.484 32.600 -0.093 0.000 1.385 163 M HN 0.215 nan 8.290 nan 0.000 0.417 164 A N -0.161 122.683 122.820 0.040 0.000 2.216 164 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 164 A C 1.548 179.143 177.584 0.018 0.000 1.160 164 A CA 0.968 53.050 52.037 0.075 0.000 0.725 164 A CB -1.137 17.910 19.000 0.079 0.000 0.784 164 A HN 0.831 nan 8.150 nan 0.000 0.472 165 G N -2.482 106.313 108.800 -0.009 0.000 2.137 165 G HA2 0.133 4.093 3.960 -0.000 0.000 0.237 165 G HA3 0.133 4.093 3.960 -0.000 0.000 0.237 165 G C 0.285 175.156 174.900 -0.049 0.000 1.002 165 G CA 0.490 45.575 45.100 -0.026 0.000 0.702 165 G HN 1.578 nan 8.290 nan 0.000 0.515 166 A N -0.823 121.966 122.820 -0.052 0.000 2.309 166 A HA 0.910 5.230 4.320 -0.000 0.000 0.317 166 A C 0.031 177.570 177.584 -0.074 0.000 1.134 166 A CA -0.784 51.203 52.037 -0.082 0.000 0.866 166 A CB 1.026 19.980 19.000 -0.076 0.000 1.329 166 A HN 0.738 nan 8.150 nan 0.000 0.477 167 I N 1.874 122.387 120.570 -0.096 0.000 2.371 167 I HA 0.302 4.472 4.170 -0.000 0.000 0.282 167 I C -2.365 173.790 176.117 0.063 0.000 1.031 167 I CA -1.922 59.364 61.300 -0.023 0.000 1.180 167 I CB 1.844 39.783 38.000 -0.102 0.000 1.336 167 I HN 0.355 nan 8.210 nan 0.000 0.467 168 P HA 0.336 nan 4.420 nan 0.000 0.287 168 P C -1.023 176.274 177.300 -0.005 0.000 1.281 168 P CA -0.230 62.878 63.100 0.013 0.000 0.781 168 P CB 1.126 32.814 31.700 -0.021 0.000 0.903 169 L N 3.810 125.030 121.223 -0.005 0.000 2.341 169 L HA 0.584 4.924 4.340 -0.000 0.000 0.278 169 L C 0.068 176.876 176.870 -0.102 0.000 1.005 169 L CA -1.132 53.654 54.840 -0.090 0.000 0.818 169 L CB 2.110 44.184 42.059 0.025 0.000 1.259 169 L HN 0.086 nan 8.230 nan 0.000 0.418 170 V N 0.956 120.763 119.914 -0.179 0.000 2.815 170 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 170 V C 0.038 176.112 176.094 -0.034 0.000 1.064 170 V CA -0.517 61.723 62.300 -0.100 0.000 0.952 170 V CB 2.329 34.097 31.823 -0.091 0.000 1.020 170 V HN 0.874 nan 8.190 nan 0.000 0.439 171 T N 0.526 115.127 114.554 0.079 0.000 2.881 171 T HA 0.888 5.238 4.350 -0.000 0.000 0.291 171 T C -0.557 174.300 174.700 0.262 0.000 0.990 171 T CA -0.241 61.993 62.100 0.223 0.000 0.976 171 T CB 1.598 70.645 68.868 0.299 0.000 0.970 171 T HN 1.167 nan 8.240 nan 0.000 0.438 172 A N 1.882 124.851 122.820 0.250 0.000 2.483 172 A HA 0.970 5.290 4.320 -0.000 0.000 0.286 172 A C 0.544 178.205 177.584 0.129 0.000 1.207 172 A CA -0.745 51.441 52.037 0.249 0.000 0.764 172 A CB 1.063 20.130 19.000 0.112 0.000 1.341 172 A HN 1.332 nan 8.150 nan 0.000 0.428 173 G N -0.231 108.560 108.800 -0.016 0.000 4.486 173 G HA2 0.497 4.457 3.960 -0.000 0.000 0.306 173 G HA3 0.497 4.457 3.960 -0.000 0.000 0.306 173 G C -0.167 174.596 174.900 -0.230 0.000 1.331 173 G CA 0.727 45.534 45.100 -0.489 0.000 1.113 173 G HN 1.433 nan 8.290 nan 0.000 0.594 174 S N -0.910 114.713 115.700 -0.128 0.000 2.578 174 S HA 0.213 4.683 4.470 -0.000 0.000 0.285 174 S C 0.173 174.746 174.600 -0.044 0.000 1.126 174 S CA -0.475 57.681 58.200 -0.074 0.000 0.878 174 S CB 1.398 64.572 63.200 -0.042 0.000 1.091 174 S HN 0.000 nan 8.310 nan 0.000 0.450 175 Q N 2.407 122.185 119.800 -0.036 0.000 2.137 175 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 175 Q C 1.809 177.800 176.000 -0.015 0.000 0.960 175 Q CA 1.342 57.132 55.803 -0.022 0.000 0.847 175 Q CB -0.278 28.449 28.738 -0.018 0.000 0.915 175 Q HN 0.805 nan 8.270 nan 0.000 0.448 176 K N 1.019 121.413 120.400 -0.010 0.000 2.097 176 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 176 K C 1.846 178.447 176.600 0.003 0.000 1.049 176 K CA 1.243 57.529 56.287 -0.001 0.000 0.933 176 K CB 0.146 32.648 32.500 0.004 0.000 0.717 176 K HN 0.011 nan 8.250 nan 0.000 0.442 177 K N 0.427 120.828 120.400 0.002 0.000 2.057 177 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 177 K C 2.145 178.746 176.600 0.001 0.000 1.050 177 K CA 1.264 57.557 56.287 0.010 0.000 0.935 177 K CB -0.097 32.413 32.500 0.017 0.000 0.715 177 K HN 0.150 nan 8.250 nan 0.000 0.439 178 L N 1.137 122.353 121.223 -0.012 0.000 2.056 178 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 178 L C 2.500 179.349 176.870 -0.036 0.000 1.078 178 L CA 1.315 56.136 54.840 -0.032 0.000 0.749 178 L CB -0.367 41.666 42.059 -0.042 0.000 0.901 178 L HN 0.230 nan 8.230 nan 0.000 0.433 179 Q N -0.920 118.866 119.800 -0.022 0.000 2.124 179 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 179 Q C 2.188 178.183 176.000 -0.009 0.000 0.977 179 Q CA 1.685 57.478 55.803 -0.017 0.000 0.850 179 Q CB -0.194 28.540 28.738 -0.008 0.000 0.901 179 Q HN 0.358 nan 8.270 nan 0.000 0.429 180 M N 0.508 120.108 119.600 0.000 0.000 2.175 180 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 180 M C 1.927 178.230 176.300 0.004 0.000 1.063 180 M CA 1.736 57.042 55.300 0.010 0.000 1.119 180 M CB -0.431 32.182 32.600 0.023 0.000 1.377 180 M HN 0.128 nan 8.290 nan 0.000 0.415 181 A N -0.392 122.423 122.820 -0.009 0.000 1.902 181 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 181 A C 2.159 179.722 177.584 -0.036 0.000 1.181 181 A CA 2.045 54.068 52.037 -0.024 0.000 0.623 181 A CB -1.031 17.944 19.000 -0.041 0.000 0.818 181 A HN 0.703 nan 8.150 nan 0.000 0.443 182 E N 0.026 120.200 120.200 -0.044 0.000 2.058 182 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 182 E C 1.906 178.494 176.600 -0.020 0.000 0.997 182 E CA 1.617 57.989 56.400 -0.046 0.000 0.801 182 E CB -0.128 29.546 29.700 -0.045 0.000 0.746 182 E HN 0.613 nan 8.360 nan 0.000 0.450 183 K N 0.036 120.432 120.400 -0.006 0.000 2.211 183 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 183 K C 2.000 178.611 176.600 0.018 0.000 1.050 183 K CA 0.692 56.984 56.287 0.009 0.000 0.945 183 K CB -0.023 32.487 32.500 0.016 0.000 0.732 183 K HN 0.271 nan 8.250 nan 0.000 0.451 184 L N -0.155 121.078 121.223 0.016 0.000 2.610 184 L HA 0.020 4.360 4.340 -0.000 0.000 0.232 184 L C 1.019 177.898 176.870 0.015 0.000 1.149 184 L CA 0.477 55.334 54.840 0.028 0.000 0.872 184 L CB -0.058 42.017 42.059 0.027 0.000 0.992 184 L HN 0.456 nan 8.230 nan 0.000 0.447 185 G N -0.352 108.448 108.800 0.001 0.000 2.148 185 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 185 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 185 G C 0.320 175.208 174.900 -0.019 0.000 0.993 185 G CA -0.195 44.904 45.100 -0.002 0.000 0.661 185 G HN 0.412 nan 8.290 nan 0.000 0.518 186 A N 0.412 123.206 122.820 -0.042 0.000 2.484 186 A HA 0.731 5.050 4.320 -0.000 0.000 0.268 186 A C 1.647 179.170 177.584 -0.102 0.000 1.114 186 A CA 1.184 53.174 52.037 -0.080 0.000 0.780 186 A CB 0.472 19.406 19.000 -0.110 0.000 1.061 186 A HN 1.786 nan 8.150 nan 0.000 0.505 187 A N 2.471 125.240 122.820 -0.086 0.000 2.121 187 A HA 0.438 4.758 4.320 -0.000 0.000 0.218 187 A C 1.132 178.519 177.584 -0.328 0.000 1.154 187 A CA 1.515 53.510 52.037 -0.070 0.000 0.679 187 A CB -0.211 18.855 19.000 0.111 0.000 0.795 187 A HN 2.233 nan 8.150 nan 0.000 0.458 188 A N -1.880 120.655 122.820 -0.476 0.000 2.577 188 A HA 0.591 4.911 4.320 -0.000 0.000 0.297 188 A C -0.223 176.898 177.584 -0.771 0.000 1.060 188 A CA 0.127 51.703 52.037 -0.767 0.000 0.697 188 A CB 0.510 18.760 19.000 -1.249 0.000 1.281 188 A HN 1.121 nan 8.150 nan 0.000 0.402 189 G N 0.570 108.923 108.800 -0.745 0.000 2.609 189 G HA2 0.652 4.612 3.960 -0.000 0.000 0.308 189 G HA3 0.652 4.612 3.960 -0.000 0.000 0.308 189 G C -1.082 173.505 174.900 -0.521 0.000 1.369 189 G CA -0.435 44.334 45.100 -0.552 0.000 0.958 189 G HN 0.480 nan 8.290 nan 0.000 0.499 190 F N 1.388 121.335 119.950 -0.004 0.000 2.495 190 F HA 0.390 4.917 4.527 -0.000 0.000 0.327 190 F C 0.326 176.159 175.800 0.055 0.000 1.103 190 F CA -1.300 56.719 58.000 0.031 0.000 0.949 190 F CB 2.438 41.487 39.000 0.082 0.000 1.142 190 F HN 0.289 nan 8.300 nan 0.000 0.457 191 N N 2.622 121.455 118.700 0.221 0.000 2.437 191 N HA 0.022 4.762 4.740 -0.000 0.000 0.243 191 N C 0.496 176.058 175.510 0.087 0.000 1.041 191 N CA -0.383 52.709 53.050 0.070 0.000 0.940 191 N CB 0.369 38.856 38.487 -0.001 0.000 1.133 191 N HN 0.621 nan 8.380 nan 0.000 0.506 192 Y N 3.052 123.437 120.300 0.141 0.000 2.352 192 Y HA 0.065 4.615 4.550 -0.000 0.000 0.292 192 Y C 1.253 177.203 175.900 0.084 0.000 1.136 192 Y CA 1.107 59.285 58.100 0.130 0.000 1.227 192 Y CB -0.138 38.420 38.460 0.165 0.000 0.991 192 Y HN 0.323 nan 8.280 nan 0.000 0.545 193 K N 0.314 120.560 120.400 -0.256 0.000 2.365 193 K HA -0.020 4.299 4.320 -0.000 0.000 0.199 193 K C 1.585 178.164 176.600 -0.036 0.000 1.045 193 K CA 0.858 57.071 56.287 -0.124 0.000 0.962 193 K CB 0.075 32.419 32.500 -0.261 0.000 0.759 193 K HN 0.282 nan 8.250 nan 0.000 0.469 194 K N 0.771 121.155 120.400 -0.027 0.000 2.306 194 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 194 K C 0.687 177.289 176.600 0.003 0.000 1.083 194 K CA 0.696 56.978 56.287 -0.009 0.000 0.959 194 K CB 0.581 33.075 32.500 -0.009 0.000 0.994 194 K HN 0.316 nan 8.250 nan 0.000 0.492 195 E N 0.841 121.053 120.200 0.020 0.000 2.416 195 E HA 0.224 4.574 4.350 -0.000 0.000 0.273 195 E C -1.310 175.275 176.600 -0.026 0.000 0.935 195 E CA -0.819 55.573 56.400 -0.013 0.000 0.784 195 E CB 1.535 31.223 29.700 -0.020 0.000 1.301 195 E HN -0.229 nan 8.360 nan 0.000 0.454 196 D N 1.535 121.865 120.400 -0.116 0.000 2.339 196 D HA 0.025 4.665 4.640 -0.000 0.000 0.256 196 D C 0.572 176.696 176.300 -0.295 0.000 1.214 196 D CA -0.458 53.407 54.000 -0.224 0.000 0.877 196 D CB 0.390 41.024 40.800 -0.277 0.000 1.111 196 D HN 0.546 nan 8.370 nan 0.000 0.478 197 F N 2.716 122.514 119.950 -0.252 0.000 2.293 197 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 197 F C 2.137 177.731 175.800 -0.344 0.000 1.086 197 F CA 0.494 58.297 58.000 -0.329 0.000 1.375 197 F CB -0.641 38.309 39.000 -0.082 0.000 1.045 197 F HN 0.296 nan 8.300 nan 0.000 0.516 198 S N 0.428 115.608 115.700 -0.867 0.000 2.348 198 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 198 S C 2.071 176.467 174.600 -0.341 0.000 1.033 198 S CA 1.630 59.493 58.200 -0.562 0.000 1.010 198 S CB -0.427 62.394 63.200 -0.632 0.000 0.891 198 S HN 0.514 nan 8.310 nan 0.000 0.442 199 E N 1.185 121.178 120.200 -0.344 0.000 2.110 199 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 199 E C 2.381 178.831 176.600 -0.250 0.000 0.988 199 E CA 1.092 57.344 56.400 -0.247 0.000 0.804 199 E CB -0.675 28.897 29.700 -0.214 0.000 0.745 199 E HN 0.605 nan 8.360 nan 0.000 0.458 200 A N 0.999 123.581 122.820 -0.397 0.000 1.902 200 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 200 A C 2.460 179.805 177.584 -0.398 0.000 1.181 200 A CA 2.066 53.768 52.037 -0.559 0.000 0.623 200 A CB -0.850 17.375 19.000 -1.292 0.000 0.818 200 A HN 0.230 nan 8.150 nan 0.000 0.443 201 T N 0.505 114.854 114.554 -0.342 0.000 2.701 201 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 201 T C 1.825 176.527 174.700 0.003 0.000 1.040 201 T CA 1.519 63.621 62.100 0.004 0.000 1.147 201 T CB -0.457 68.452 68.868 0.068 0.000 0.865 201 T HN 0.340 nan 8.240 nan 0.000 0.426 202 L N 0.926 122.106 121.223 -0.071 0.000 2.081 202 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 202 L C 2.622 179.461 176.870 -0.052 0.000 1.080 202 L CA 1.437 56.234 54.840 -0.072 0.000 0.754 202 L CB -0.470 41.535 42.059 -0.089 0.000 0.893 202 L HN 0.230 nan 8.230 nan 0.000 0.433 203 K N -0.236 120.147 120.400 -0.029 0.000 2.025 203 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 203 K C 2.176 178.813 176.600 0.062 0.000 1.049 203 K CA 1.588 57.881 56.287 0.010 0.000 0.933 203 K CB -0.211 32.303 32.500 0.023 0.000 0.714 203 K HN 0.103 nan 8.250 nan 0.000 0.438 204 F N 1.650 121.582 119.950 -0.029 0.000 2.259 204 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 204 F C 1.975 177.676 175.800 -0.164 0.000 1.088 204 F CA 1.750 59.739 58.000 -0.020 0.000 1.358 204 F CB -0.239 38.818 39.000 0.094 0.000 1.040 204 F HN 0.143 nan 8.300 nan 0.000 0.505 205 T N -2.655 111.780 114.554 -0.198 0.000 3.169 205 T HA 0.049 4.399 4.350 -0.000 0.000 0.250 205 T C 0.620 175.160 174.700 -0.266 0.000 1.111 205 T CA -0.049 61.756 62.100 -0.490 0.000 1.010 205 T CB -0.283 68.293 68.868 -0.488 0.000 0.984 205 T HN 0.162 nan 8.240 nan 0.000 0.537 206 K N 0.608 120.905 120.400 -0.171 0.000 3.117 206 K HA -0.198 4.122 4.320 -0.000 0.000 0.269 206 K C 1.201 177.757 176.600 -0.074 0.000 1.098 206 K CA 0.727 56.950 56.287 -0.106 0.000 0.785 206 K CB -2.493 29.949 32.500 -0.096 0.000 1.242 206 K HN 1.084 nan 8.250 nan 0.000 0.491 207 G N -1.386 107.370 108.800 -0.073 0.000 2.184 207 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 207 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 207 G C 1.042 175.917 174.900 -0.041 0.000 0.975 207 G CA 0.976 46.046 45.100 -0.050 0.000 0.642 207 G HN 0.875 nan 8.290 nan 0.000 0.536 208 A N -0.250 122.537 122.820 -0.056 0.000 1.930 208 A HA 0.584 4.904 4.320 -0.000 0.000 0.215 208 A C 2.339 179.909 177.584 -0.023 0.000 1.176 208 A CA 2.144 54.164 52.037 -0.028 0.000 0.632 208 A CB -0.399 18.596 19.000 -0.008 0.000 0.819 208 A HN 2.667 nan 8.150 nan 0.000 0.445 209 G N -1.800 106.966 108.800 -0.057 0.000 2.712 209 G HA2 0.166 4.126 3.960 -0.000 0.000 0.683 209 G HA3 0.166 4.126 3.960 -0.000 0.000 0.683 209 G C -0.163 174.737 174.900 -0.001 0.000 1.320 209 G CA -0.225 44.854 45.100 -0.035 0.000 0.847 209 G HN 1.675 nan 8.290 nan 0.000 0.553 210 V N -1.838 118.095 119.914 0.032 0.000 2.567 210 V HA 0.652 4.772 4.120 -0.000 0.000 0.289 210 V C 1.124 177.272 176.094 0.089 0.000 1.049 210 V CA 0.082 62.445 62.300 0.105 0.000 0.969 210 V CB 1.642 33.522 31.823 0.095 0.000 0.995 210 V HN 0.762 nan 8.190 nan 0.000 0.471 211 N N 2.129 120.902 118.700 0.122 0.000 2.416 211 N HA 0.249 4.988 4.740 -0.000 0.000 0.177 211 N C -0.177 175.369 175.510 0.060 0.000 1.036 211 N CA 0.445 53.542 53.050 0.078 0.000 0.901 211 N CB 0.176 38.706 38.487 0.071 0.000 0.976 211 N HN 0.664 nan 8.380 nan 0.000 0.444 212 L N 0.578 121.837 121.223 0.059 0.000 2.464 212 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 212 L C -1.851 175.049 176.870 0.049 0.000 0.965 212 L CA -0.497 54.375 54.840 0.053 0.000 0.833 212 L CB 1.706 43.779 42.059 0.022 0.000 1.296 212 L HN -0.083 nan 8.230 nan 0.000 0.405 213 I N 6.112 126.735 120.570 0.088 0.000 2.410 213 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 213 I C -0.745 175.505 176.117 0.221 0.000 1.009 213 I CA -0.558 60.796 61.300 0.090 0.000 1.111 213 I CB 1.699 39.703 38.000 0.008 0.000 1.262 213 I HN 0.444 nan 8.210 nan 0.000 0.443 214 L N 5.636 126.952 121.223 0.155 0.000 2.328 214 L HA 0.264 4.604 4.340 -0.000 0.000 0.280 214 L C -0.274 176.865 176.870 0.448 0.000 1.111 214 L CA -0.203 54.804 54.840 0.279 0.000 0.909 214 L CB -0.027 42.120 42.059 0.146 0.000 1.277 214 L HN 0.521 nan 8.230 nan 0.000 0.433 215 D N 2.449 123.167 120.400 0.530 0.000 2.396 215 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 215 D C 0.593 176.925 176.300 0.053 0.000 1.121 215 D CA -0.612 53.658 54.000 0.450 0.000 0.853 215 D CB 1.156 42.354 40.800 0.663 0.000 1.043 215 D HN 0.570 nan 8.370 nan 0.000 0.500 216 C N 3.669 122.823 119.300 -0.243 0.000 2.881 216 C HA 0.435 4.895 4.460 -0.000 0.000 0.290 216 C C 1.286 176.051 174.990 -0.376 0.000 1.362 216 C CA -0.587 58.067 59.018 -0.607 0.000 1.757 216 C CB -1.026 26.162 27.740 -0.919 0.000 2.265 216 C HN 0.551 nan 8.230 nan 0.000 0.600 217 I N 1.009 121.379 120.570 -0.334 0.000 3.194 217 I HA 0.337 4.507 4.170 -0.000 0.000 0.271 217 I C 2.168 178.130 176.117 -0.259 0.000 1.150 217 I CA 1.700 62.715 61.300 -0.476 0.000 1.440 217 I CB -1.558 35.760 38.000 -1.137 0.000 1.276 217 I HN 0.509 nan 8.210 nan 0.000 0.457 218 G N 1.482 110.234 108.800 -0.079 0.000 2.950 218 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.299 218 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.299 218 G C 1.236 176.245 174.900 0.181 0.000 1.310 218 G CA 0.663 45.796 45.100 0.055 0.000 0.994 218 G HN 0.498 nan 8.290 nan 0.000 0.575 219 G N 0.560 109.431 108.800 0.118 0.000 2.433 219 G HA2 0.065 4.025 3.960 -0.000 0.000 0.216 219 G HA3 0.065 4.025 3.960 -0.000 0.000 0.216 219 G C 2.251 177.355 174.900 0.340 0.000 1.186 219 G CA 3.041 48.275 45.100 0.223 0.000 0.779 219 G HN 1.962 nan 8.290 nan 0.000 0.543 220 S N -1.245 114.583 115.700 0.213 0.000 2.507 220 S HA 0.053 4.523 4.470 -0.000 0.000 0.235 220 S C 1.740 176.575 174.600 0.393 0.000 0.988 220 S CA 0.602 58.951 58.200 0.248 0.000 0.944 220 S CB -0.439 62.868 63.200 0.179 0.000 0.762 220 S HN 0.583 nan 8.310 nan 0.000 0.526 221 Y N 0.399 120.761 120.300 0.103 0.000 2.481 221 Y HA 0.207 4.757 4.550 -0.000 0.000 0.247 221 Y C 1.944 177.987 175.900 0.238 0.000 1.151 221 Y CA -0.822 57.363 58.100 0.141 0.000 1.238 221 Y CB 0.123 38.585 38.460 0.003 0.000 1.179 221 Y HN 0.459 nan 8.280 nan 0.000 0.524 222 W N 1.582 123.104 121.300 0.370 0.000 2.363 222 W HA -0.157 4.502 4.660 -0.000 0.000 0.296 222 W C 0.780 177.477 176.519 0.297 0.000 1.212 222 W CA 1.427 59.043 57.345 0.451 0.000 1.260 222 W CB -0.627 29.050 29.460 0.362 0.000 1.131 222 W HN 0.162 nan 8.180 nan 0.000 0.530 223 E N 1.246 120.900 120.200 -0.910 0.000 2.031 223 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 223 E C 2.178 178.494 176.600 -0.473 0.000 0.994 223 E CA 1.809 57.557 56.400 -1.087 0.000 0.800 223 E CB -0.320 28.718 29.700 -1.102 0.000 0.752 223 E HN 0.278 nan 8.360 nan 0.000 0.447 224 K N 0.573 120.721 120.400 -0.420 0.000 2.211 224 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 224 K C 1.896 178.311 176.600 -0.308 0.000 1.050 224 K CA 0.685 56.657 56.287 -0.525 0.000 0.945 224 K CB 0.026 31.908 32.500 -1.030 0.000 0.732 224 K HN 0.032 nan 8.250 nan 0.000 0.451 225 N N 0.561 119.239 118.700 -0.038 0.000 2.120 225 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 225 N C 1.801 177.073 175.510 -0.397 0.000 1.024 225 N CA 1.168 54.139 53.050 -0.131 0.000 0.852 225 N CB -0.160 38.155 38.487 -0.287 0.000 1.003 225 N HN -0.034 nan 8.380 nan 0.000 0.424 226 V N 1.927 121.663 119.914 -0.297 0.000 2.453 226 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 226 V C 1.734 177.778 176.094 -0.083 0.000 1.048 226 V CA 1.139 63.353 62.300 -0.144 0.000 1.049 226 V CB -0.492 31.423 31.823 0.154 0.000 0.672 226 V HN 0.250 nan 8.190 nan 0.000 0.457 227 N N 0.714 119.339 118.700 -0.126 0.000 2.309 227 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 227 N C 1.599 177.047 175.510 -0.103 0.000 1.018 227 N CA 1.799 54.779 53.050 -0.116 0.000 0.876 227 N CB -0.422 37.951 38.487 -0.190 0.000 0.972 227 N HN 0.767 nan 8.380 nan 0.000 0.434 228 C N -0.873 118.354 119.300 -0.122 0.000 2.884 228 C HA 0.493 4.953 4.460 -0.000 0.000 0.287 228 C C 0.622 175.578 174.990 -0.058 0.000 1.310 228 C CA -1.337 57.632 59.018 -0.081 0.000 1.725 228 C CB -1.584 26.117 27.740 -0.066 0.000 2.060 228 C HN 0.086 nan 8.230 nan 0.000 0.618 229 L N 2.731 123.907 121.223 -0.079 0.000 2.349 229 L HA 0.665 5.005 4.340 -0.000 0.000 0.275 229 L C 0.462 177.326 176.870 -0.010 0.000 1.115 229 L CA 0.124 54.926 54.840 -0.063 0.000 0.820 229 L CB 0.646 42.645 42.059 -0.099 0.000 1.135 229 L HN 0.433 nan 8.230 nan 0.000 0.445 230 A N 5.094 127.917 122.820 0.006 0.000 2.264 230 A HA 0.508 4.828 4.320 -0.000 0.000 0.304 230 A C -0.264 177.324 177.584 0.007 0.000 1.100 230 A CA -0.805 51.240 52.037 0.013 0.000 0.839 230 A CB 0.213 19.234 19.000 0.035 0.000 1.121 230 A HN 0.786 nan 8.150 nan 0.000 0.496 231 L N 1.314 122.529 121.223 -0.012 0.000 2.615 231 L HA -0.063 4.277 4.340 -0.000 0.000 0.284 231 L C 0.016 176.881 176.870 -0.008 0.000 1.237 231 L CA 0.645 55.465 54.840 -0.033 0.000 0.905 231 L CB -0.211 41.818 42.059 -0.050 0.000 1.149 231 L HN 0.824 nan 8.230 nan 0.000 0.499 232 D N 1.495 121.891 120.400 -0.007 0.000 2.811 232 D HA -0.145 4.495 4.640 -0.000 0.000 0.231 232 D C 0.594 176.914 176.300 0.033 0.000 1.157 232 D CA 1.143 55.150 54.000 0.011 0.000 0.716 232 D CB -1.137 39.665 40.800 0.003 0.000 1.077 232 D HN 0.800 nan 8.370 nan 0.000 0.428 233 G N -0.371 108.456 108.800 0.045 0.000 2.527 233 G HA2 0.385 4.345 3.960 -0.000 0.000 0.248 233 G HA3 0.385 4.345 3.960 -0.000 0.000 0.248 233 G C 0.234 175.194 174.900 0.099 0.000 1.231 233 G CA -0.524 44.614 45.100 0.063 0.000 0.838 233 G HN 0.034 nan 8.290 nan 0.000 0.570 234 R N -0.327 120.237 120.500 0.107 0.000 2.407 234 R HA 0.415 4.755 4.340 -0.000 0.000 0.303 234 R C -1.107 175.343 176.300 0.249 0.000 0.981 234 R CA -0.612 55.576 56.100 0.148 0.000 0.905 234 R CB 1.518 31.876 30.300 0.095 0.000 1.099 234 R HN 0.566 nan 8.270 nan 0.000 0.459 235 W N 4.753 126.091 121.300 0.063 0.000 2.466 235 W HA 0.390 5.050 4.660 -0.000 0.000 0.303 235 W C -1.480 175.096 176.519 0.094 0.000 0.999 235 W CA -1.159 56.243 57.345 0.094 0.000 1.437 235 W CB 1.060 30.588 29.460 0.114 0.000 1.274 235 W HN 0.240 nan 8.180 nan 0.000 0.417 236 V N 7.860 128.011 119.914 0.395 0.000 2.385 236 V HA 0.188 4.308 4.120 -0.000 0.000 0.269 236 V C -0.170 176.087 176.094 0.272 0.000 1.043 236 V CA -0.648 61.788 62.300 0.225 0.000 0.906 236 V CB 0.918 32.833 31.823 0.155 0.000 0.995 236 V HN 0.319 nan 8.190 nan 0.000 0.467 237 L N 7.676 128.959 121.223 0.101 0.000 2.265 237 L HA 0.496 4.835 4.340 -0.000 0.000 0.289 237 L C -0.231 176.738 176.870 0.165 0.000 1.033 237 L CA -0.041 54.841 54.840 0.071 0.000 0.814 237 L CB 0.840 42.804 42.059 -0.157 0.000 1.203 237 L HN 0.712 nan 8.230 nan 0.000 0.423 238 Y N 3.373 123.679 120.300 0.010 0.000 2.809 238 Y HA 0.720 5.270 4.550 -0.000 0.000 0.251 238 Y C 0.527 176.433 175.900 0.010 0.000 1.136 238 Y CA -0.103 58.004 58.100 0.011 0.000 1.185 238 Y CB 0.017 38.496 38.460 0.032 0.000 1.260 238 Y HN 0.437 nan 8.280 nan 0.000 0.576 239 G N 0.592 109.211 108.800 -0.301 0.000 2.675 239 G HA2 0.192 4.152 3.960 -0.000 0.000 0.202 239 G HA3 0.192 4.152 3.960 -0.000 0.000 0.202 239 G C 0.386 175.169 174.900 -0.195 0.000 1.252 239 G CA 0.179 45.084 45.100 -0.324 0.000 0.627 239 G HN 0.334 nan 8.290 nan 0.000 0.921 240 L N 0.649 121.762 121.223 -0.184 0.000 4.040 240 L HA -0.239 4.100 4.340 -0.000 0.000 0.410 240 L C 2.075 178.859 176.870 -0.142 0.000 1.187 240 L CA 0.194 54.951 54.840 -0.138 0.000 0.956 240 L CB -1.870 40.124 42.059 -0.110 0.000 2.022 240 L HN 0.330 nan 8.230 nan 0.000 0.897 241 M N -0.131 119.359 119.600 -0.184 0.000 2.117 241 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 241 M C 1.886 178.092 176.300 -0.156 0.000 1.065 241 M CA 2.486 57.687 55.300 -0.165 0.000 1.114 241 M CB -0.264 32.219 32.600 -0.195 0.000 1.361 241 M HN 0.547 nan 8.290 nan 0.000 0.408 242 G N -0.586 108.090 108.800 -0.206 0.000 3.448 242 G HA2 0.440 4.400 3.960 -0.000 0.000 0.261 242 G HA3 0.440 4.400 3.960 -0.000 0.000 0.261 242 G C 0.452 175.308 174.900 -0.074 0.000 1.173 242 G CA 0.402 45.401 45.100 -0.168 0.000 0.835 242 G HN 0.607 nan 8.290 nan 0.000 0.534 243 G N -1.596 107.167 108.800 -0.062 0.000 2.520 243 G HA2 0.487 4.447 3.960 -0.000 0.000 0.067 243 G HA3 0.487 4.447 3.960 -0.000 0.000 0.067 243 G C 0.544 175.423 174.900 -0.034 0.000 0.977 243 G CA 0.884 45.972 45.100 -0.019 0.000 1.152 243 G HN 1.365 nan 8.290 nan 0.000 0.479 244 G N -0.604 108.182 108.800 -0.022 0.000 2.624 244 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.190 244 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.190 244 G C -0.423 174.448 174.900 -0.049 0.000 1.008 244 G CA 0.737 45.809 45.100 -0.047 0.000 0.731 244 G HN 0.843 nan 8.290 nan 0.000 0.478 245 D N 0.936 121.321 120.400 -0.026 0.000 2.193 245 D HA 0.699 5.339 4.640 -0.000 0.000 0.249 245 D C 0.238 176.504 176.300 -0.056 0.000 1.034 245 D CA -0.072 53.903 54.000 -0.041 0.000 0.902 245 D CB 1.551 42.342 40.800 -0.016 0.000 1.182 245 D HN 0.117 nan 8.370 nan 0.000 0.436 246 I N 1.437 121.914 120.570 -0.154 0.000 2.689 246 I HA 0.353 4.523 4.170 -0.000 0.000 0.299 246 I C -0.304 175.677 176.117 -0.226 0.000 1.059 246 I CA -0.762 60.328 61.300 -0.350 0.000 1.055 246 I CB 1.726 39.378 38.000 -0.580 0.000 1.243 246 I HN 0.495 nan 8.210 nan 0.000 0.425 247 N N 3.135 121.749 118.700 -0.142 0.000 2.785 247 N HA 0.528 5.268 4.740 -0.000 0.000 0.224 247 N C -0.397 175.226 175.510 0.188 0.000 1.448 247 N CA -0.536 52.527 53.050 0.022 0.000 0.748 247 N CB 1.873 40.414 38.487 0.091 0.000 1.385 247 N HN 0.817 nan 8.380 nan 0.000 0.538 248 G N 1.488 110.326 108.800 0.064 0.000 2.321 248 G HA2 0.285 4.245 3.960 -0.000 0.000 0.296 248 G HA3 0.285 4.245 3.960 -0.000 0.000 0.296 248 G C -3.120 171.849 174.900 0.116 0.000 1.287 248 G CA -0.668 44.593 45.100 0.267 0.000 0.846 248 G HN 0.101 nan 8.290 nan 0.000 0.508 249 P HA 0.262 nan 4.420 nan 0.000 0.231 249 P C 0.835 178.312 177.300 0.295 0.000 1.811 249 P CA -0.366 62.848 63.100 0.190 0.000 1.051 249 P CB 0.791 32.591 31.700 0.166 0.000 1.951 250 L N 1.453 122.753 121.223 0.129 0.000 2.068 250 L HA -0.018 4.322 4.340 -0.000 0.000 0.204 250 L C 1.870 178.982 176.870 0.404 0.000 1.076 250 L CA 1.812 56.797 54.840 0.242 0.000 0.753 250 L CB -1.068 40.914 42.059 -0.128 0.000 0.910 250 L HN -0.066 nan 8.230 nan 0.000 0.439 251 F N 0.216 120.194 119.950 0.046 0.000 2.126 251 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 251 F C 2.714 178.574 175.800 0.101 0.000 1.096 251 F CA 1.321 59.358 58.000 0.061 0.000 1.255 251 F CB -1.446 37.566 39.000 0.020 0.000 0.997 251 F HN 0.101 nan 8.300 nan 0.000 0.479 252 S N 0.026 115.905 115.700 0.298 0.000 2.353 252 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 252 S C 1.964 176.693 174.600 0.215 0.000 1.035 252 S CA 1.497 59.821 58.200 0.206 0.000 1.025 252 S CB -0.352 62.934 63.200 0.144 0.000 0.902 252 S HN 0.381 nan 8.310 nan 0.000 0.440 253 K N 0.425 120.968 120.400 0.237 0.000 2.103 253 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 253 K C 2.110 178.886 176.600 0.294 0.000 1.052 253 K CA 0.614 57.050 56.287 0.249 0.000 0.945 253 K CB -0.313 32.330 32.500 0.239 0.000 0.722 253 K HN 0.150 nan 8.250 nan 0.000 0.443 254 L N 1.330 122.722 121.223 0.283 0.000 2.017 254 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 254 L C 2.098 179.071 176.870 0.171 0.000 1.073 254 L CA 1.301 56.286 54.840 0.242 0.000 0.745 254 L CB -0.439 41.753 42.059 0.221 0.000 0.894 254 L HN 0.062 nan 8.230 nan 0.000 0.432 255 L N -1.475 119.839 121.223 0.152 0.000 2.083 255 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 255 L C 2.273 179.232 176.870 0.147 0.000 1.083 255 L CA 1.658 56.566 54.840 0.114 0.000 0.752 255 L CB -0.772 41.351 42.059 0.106 0.000 0.899 255 L HN 0.358 nan 8.230 nan 0.000 0.433 256 F N 0.257 120.243 119.950 0.060 0.000 2.134 256 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 256 F C 2.109 177.935 175.800 0.042 0.000 1.097 256 F CA 1.545 59.574 58.000 0.048 0.000 1.264 256 F CB -0.150 38.881 39.000 0.051 0.000 1.001 256 F HN -0.021 nan 8.300 nan 0.000 0.479 257 K N 0.700 121.150 120.400 0.083 0.000 2.459 257 K HA 0.049 4.368 4.320 -0.000 0.000 0.193 257 K C 0.301 176.885 176.600 -0.027 0.000 1.030 257 K CA 0.305 56.584 56.287 -0.014 0.000 1.026 257 K CB -0.203 32.354 32.500 0.094 0.000 0.809 257 K HN 0.356 nan 8.250 nan 0.000 0.504 258 R N -0.213 120.283 120.500 -0.008 0.000 3.641 258 R HA -0.132 4.208 4.340 -0.000 0.000 0.286 258 R C 0.533 176.854 176.300 0.034 0.000 1.153 258 R CA 0.685 56.785 56.100 -0.000 0.000 0.775 258 R CB -2.603 27.678 30.300 -0.032 0.000 1.215 258 R HN 0.303 nan 8.270 nan 0.000 0.474 259 G N 0.139 108.984 108.800 0.076 0.000 2.572 259 G HA2 0.383 4.343 3.960 -0.000 0.000 0.261 259 G HA3 0.383 4.343 3.960 -0.000 0.000 0.261 259 G C -0.329 174.639 174.900 0.112 0.000 1.197 259 G CA -0.236 44.938 45.100 0.123 0.000 0.870 259 G HN 0.108 nan 8.290 nan 0.000 0.548 260 S N -0.280 115.505 115.700 0.142 0.000 2.552 260 S HA 0.312 4.781 4.470 -0.000 0.000 0.314 260 S C -0.753 173.938 174.600 0.153 0.000 1.099 260 S CA -0.443 57.818 58.200 0.103 0.000 1.070 260 S CB 1.520 64.763 63.200 0.072 0.000 0.998 260 S HN 0.539 nan 8.310 nan 0.000 0.474 261 L N 5.858 127.116 121.223 0.059 0.000 2.287 261 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 261 L C -1.094 175.731 176.870 -0.074 0.000 1.055 261 L CA -0.197 54.611 54.840 -0.054 0.000 0.863 261 L CB -0.076 41.837 42.059 -0.243 0.000 1.245 261 L HN 0.486 nan 8.230 nan 0.000 0.432 262 I N 3.712 124.271 120.570 -0.018 0.000 2.331 262 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 262 I C 0.701 176.803 176.117 -0.024 0.000 0.998 262 I CA -0.238 61.055 61.300 -0.012 0.000 1.267 262 I CB 1.268 39.284 38.000 0.026 0.000 1.386 262 I HN 0.578 nan 8.210 nan 0.000 0.476 263 T N 2.298 116.831 114.554 -0.036 0.000 2.907 263 T HA 0.597 4.947 4.350 -0.000 0.000 0.284 263 T C -0.088 174.617 174.700 0.009 0.000 1.004 263 T CA -0.646 61.443 62.100 -0.018 0.000 1.063 263 T CB 2.041 70.881 68.868 -0.046 0.000 0.992 263 T HN 0.555 nan 8.240 nan 0.000 0.483 264 S N 1.590 117.317 115.700 0.046 0.000 2.549 264 S HA 0.752 5.222 4.470 -0.000 0.000 0.280 264 S C -1.504 173.137 174.600 0.068 0.000 1.109 264 S CA -0.905 57.322 58.200 0.045 0.000 0.905 264 S CB 0.673 63.904 63.200 0.051 0.000 1.081 264 S HN 0.764 nan 8.310 nan 0.000 0.477 265 L N 4.202 125.448 121.223 0.038 0.000 2.455 265 L HA 0.534 4.874 4.340 -0.000 0.000 0.264 265 L C -0.138 176.766 176.870 0.057 0.000 0.968 265 L CA -0.673 54.208 54.840 0.068 0.000 0.827 265 L CB 1.985 44.072 42.059 0.047 0.000 1.317 265 L HN 0.647 nan 8.230 nan 0.000 0.407 266 L N 2.113 123.398 121.223 0.103 0.000 2.388 266 L HA 0.232 4.572 4.340 -0.000 0.000 0.209 266 L C 2.318 179.245 176.870 0.095 0.000 1.061 266 L CA 1.233 56.143 54.840 0.117 0.000 0.834 266 L CB -0.296 41.836 42.059 0.122 0.000 1.029 266 L HN 0.701 nan 8.230 nan 0.000 0.473 267 R N -0.973 119.582 120.500 0.092 0.000 2.148 267 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 267 R C 1.494 177.837 176.300 0.072 0.000 1.103 267 R CA 1.510 57.650 56.100 0.066 0.000 0.983 267 R CB -0.082 30.239 30.300 0.034 0.000 0.874 267 R HN 0.345 nan 8.270 nan 0.000 0.451 268 S N 0.527 116.272 115.700 0.076 0.000 2.593 268 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 268 S C 0.052 174.655 174.600 0.005 0.000 0.966 268 S CA -0.114 58.114 58.200 0.046 0.000 0.914 268 S CB 0.028 63.251 63.200 0.038 0.000 0.776 268 S HN 0.186 nan 8.310 nan 0.000 0.523 269 R N 3.072 123.574 120.500 0.002 0.000 2.531 269 R HA 0.229 4.568 4.340 -0.000 0.000 0.273 269 R C -0.145 176.181 176.300 0.043 0.000 1.070 269 R CA -0.386 55.698 56.100 -0.027 0.000 1.112 269 R CB 0.163 30.463 30.300 0.000 0.000 1.049 269 R HN 0.311 nan 8.270 nan 0.000 0.508 270 D N 0.579 121.008 120.400 0.048 0.000 2.358 270 D HA 0.004 4.644 4.640 -0.000 0.000 0.244 270 D C 0.582 176.950 176.300 0.113 0.000 1.163 270 D CA -0.478 53.564 54.000 0.071 0.000 0.945 270 D CB 0.502 41.336 40.800 0.057 0.000 1.152 270 D HN 0.197 nan 8.370 nan 0.000 0.451 271 N N 0.355 119.105 118.700 0.084 0.000 2.205 271 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 271 N C 1.376 176.942 175.510 0.094 0.000 1.015 271 N CA 0.945 54.043 53.050 0.080 0.000 0.862 271 N CB -0.046 38.474 38.487 0.054 0.000 0.986 271 N HN 0.498 nan 8.380 nan 0.000 0.429 272 K N -0.038 120.422 120.400 0.101 0.000 2.057 272 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 272 K C 1.965 178.643 176.600 0.130 0.000 1.049 272 K CA 1.023 57.371 56.287 0.101 0.000 0.931 272 K CB -0.308 32.249 32.500 0.095 0.000 0.714 272 K HN 0.220 nan 8.250 nan 0.000 0.440 273 Y N 2.206 122.531 120.300 0.041 0.000 2.200 273 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 273 Y C 1.974 177.908 175.900 0.058 0.000 1.137 273 Y CA 1.555 59.683 58.100 0.048 0.000 1.163 273 Y CB 0.146 38.630 38.460 0.041 0.000 0.988 273 Y HN -0.084 nan 8.280 nan 0.000 0.518 274 K N -0.310 120.197 120.400 0.178 0.000 2.057 274 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 274 K C 2.155 178.778 176.600 0.037 0.000 1.050 274 K CA 1.792 58.140 56.287 0.101 0.000 0.935 274 K CB -0.234 32.335 32.500 0.115 0.000 0.715 274 K HN 0.404 nan 8.250 nan 0.000 0.439 275 Q N 0.145 119.972 119.800 0.045 0.000 2.124 275 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 275 Q C 2.133 178.150 176.000 0.029 0.000 0.977 275 Q CA 1.138 56.967 55.803 0.042 0.000 0.850 275 Q CB 0.037 28.805 28.738 0.049 0.000 0.901 275 Q HN 0.268 nan 8.270 nan 0.000 0.429 276 M N 0.294 119.891 119.600 -0.005 0.000 2.117 276 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 276 M C 1.984 178.275 176.300 -0.016 0.000 1.065 276 M CA 1.322 56.606 55.300 -0.025 0.000 1.114 276 M CB -0.345 32.209 32.600 -0.077 0.000 1.361 276 M HN 0.350 nan 8.290 nan 0.000 0.408 277 L N 0.384 121.562 121.223 -0.075 0.000 2.017 277 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 277 L C 2.226 179.180 176.870 0.141 0.000 1.073 277 L CA 1.564 56.423 54.840 0.033 0.000 0.745 277 L CB -0.945 41.086 42.059 -0.047 0.000 0.894 277 L HN 0.147 nan 8.230 nan 0.000 0.432 278 V N 0.284 120.247 119.914 0.083 0.000 2.343 278 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 278 V C 2.418 178.592 176.094 0.132 0.000 1.051 278 V CA 1.808 64.173 62.300 0.108 0.000 1.036 278 V CB -1.025 30.843 31.823 0.074 0.000 0.654 278 V HN 0.500 nan 8.190 nan 0.000 0.451 279 N N 0.813 119.570 118.700 0.096 0.000 2.069 279 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 279 N C 1.903 177.455 175.510 0.072 0.000 1.031 279 N CA 1.881 54.978 53.050 0.078 0.000 0.852 279 N CB -0.585 37.938 38.487 0.061 0.000 1.018 279 N HN 0.502 nan 8.380 nan 0.000 0.423 280 A N 0.220 123.107 122.820 0.111 0.000 1.898 280 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 280 A C 2.139 179.711 177.584 -0.021 0.000 1.181 280 A CA 0.840 52.962 52.037 0.141 0.000 0.620 280 A CB -0.866 18.323 19.000 0.316 0.000 0.819 280 A HN 0.282 nan 8.150 nan 0.000 0.442 281 F N 2.036 121.803 119.950 -0.305 0.000 2.102 281 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 281 F C 2.729 178.336 175.800 -0.323 0.000 1.105 281 F CA 2.432 60.018 58.000 -0.689 0.000 1.239 281 F CB -0.665 38.056 39.000 -0.466 0.000 0.991 281 F HN 0.330 nan 8.300 nan 0.000 0.474 282 T N -2.519 112.001 114.554 -0.057 0.000 2.929 282 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 282 T C 1.717 176.332 174.700 -0.143 0.000 1.085 282 T CA 1.632 63.685 62.100 -0.078 0.000 1.125 282 T CB -0.451 68.450 68.868 0.053 0.000 0.874 282 T HN 0.464 nan 8.240 nan 0.000 0.494 283 E N 0.835 120.955 120.200 -0.132 0.000 2.102 283 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 283 E C 2.490 179.009 176.600 -0.135 0.000 0.971 283 E CA 0.589 56.925 56.400 -0.105 0.000 0.821 283 E CB 0.056 29.728 29.700 -0.047 0.000 0.777 283 E HN 0.626 nan 8.360 nan 0.000 0.460 284 Q N -0.372 119.315 119.800 -0.188 0.000 2.376 284 Q HA 0.038 4.378 4.340 -0.000 0.000 0.206 284 Q C 1.577 177.466 176.000 -0.185 0.000 0.921 284 Q CA 0.519 56.238 55.803 -0.140 0.000 0.911 284 Q CB 0.737 29.431 28.738 -0.074 0.000 1.032 284 Q HN 0.221 nan 8.270 nan 0.000 0.510 285 I N -0.973 119.319 120.570 -0.464 0.000 3.739 285 I HA -0.063 4.107 4.170 -0.000 0.000 0.272 285 I C 1.856 177.679 176.117 -0.490 0.000 1.167 285 I CA 0.223 61.197 61.300 -0.543 0.000 1.386 285 I CB -1.100 36.258 38.000 -1.070 0.000 1.490 285 I HN 0.139 nan 8.210 nan 0.000 0.452 286 L N 3.348 124.195 121.223 -0.627 0.000 2.021 286 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 286 L C -0.674 176.155 176.870 -0.069 0.000 1.074 286 L CA 2.703 57.402 54.840 -0.235 0.000 0.760 286 L CB -1.896 40.061 42.059 -0.169 0.000 0.889 286 L HN 0.077 nan 8.230 nan 0.000 0.433 287 P HA -0.133 nan 4.420 nan 0.000 0.220 287 P C 0.901 178.046 177.300 -0.259 0.000 1.148 287 P CA 1.563 64.533 63.100 -0.218 0.000 0.803 287 P CB -0.238 31.268 31.700 -0.323 0.000 0.782 288 H N -2.859 116.085 119.070 -0.210 0.000 2.563 288 H HA 0.076 4.632 4.556 -0.000 0.000 0.272 288 H C 1.099 176.240 175.328 -0.313 0.000 1.005 288 H CA 0.427 56.323 56.048 -0.254 0.000 1.171 288 H CB -0.975 28.607 29.762 -0.301 0.000 1.351 288 H HN 0.175 nan 8.280 nan 0.000 0.602 289 F N -0.043 119.846 119.950 -0.102 0.000 2.748 289 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 289 F C 1.236 176.982 175.800 -0.091 0.000 1.154 289 F CA 0.525 58.446 58.000 -0.132 0.000 1.446 289 F CB 0.477 39.361 39.000 -0.194 0.000 1.112 289 F HN 0.106 nan 8.300 nan 0.000 0.584 290 S N -2.401 113.330 115.700 0.051 0.000 3.041 290 S HA 0.090 4.560 4.470 -0.000 0.000 0.250 290 S C 0.879 175.466 174.600 -0.023 0.000 0.898 290 S CA 0.046 58.255 58.200 0.015 0.000 1.100 290 S CB -1.008 62.196 63.200 0.008 0.000 1.149 290 S HN 0.201 nan 8.310 nan 0.000 0.540 291 T N 0.609 115.145 114.554 -0.031 0.000 2.634 291 T HA 0.201 4.551 4.350 -0.000 0.000 0.243 291 T C 1.223 175.913 174.700 -0.017 0.000 1.121 291 T CA 1.709 63.786 62.100 -0.038 0.000 1.315 291 T CB -0.317 68.542 68.868 -0.015 0.000 0.944 291 T HN 0.351 nan 8.240 nan 0.000 0.402 292 E N -0.354 119.845 120.200 -0.001 0.000 3.566 292 E HA 0.393 4.742 4.350 -0.000 0.000 0.241 292 E C 1.136 177.741 176.600 0.008 0.000 1.208 292 E CA 0.772 57.172 56.400 0.001 0.000 1.773 292 E CB 0.500 30.200 29.700 0.001 0.000 1.818 292 E HN 0.643 nan 8.360 nan 0.000 0.865 293 G N -0.411 108.396 108.800 0.012 0.000 4.371 293 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.160 293 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.160 293 G C -1.485 173.425 174.900 0.017 0.000 1.271 293 G CA 0.290 45.399 45.100 0.015 0.000 0.982 293 G HN 0.130 nan 8.290 nan 0.000 0.318 294 P HA -0.110 nan 4.420 nan 0.000 0.217 294 P C 1.330 178.638 177.300 0.012 0.000 1.162 294 P CA 1.836 64.944 63.100 0.013 0.000 0.901 294 P CB -0.043 31.664 31.700 0.011 0.000 0.793 295 Q N -2.091 117.717 119.800 0.012 0.000 2.319 295 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 295 Q C 0.756 176.754 176.000 -0.003 0.000 0.896 295 Q CA -0.061 55.743 55.803 0.002 0.000 0.942 295 Q CB -0.066 28.672 28.738 0.001 0.000 1.083 295 Q HN 0.148 nan 8.270 nan 0.000 0.510 296 R N 1.435 121.940 120.500 0.008 0.000 2.421 296 R HA 0.112 4.452 4.340 -0.000 0.000 0.305 296 R C -0.731 175.551 176.300 -0.030 0.000 1.039 296 R CA -0.054 56.044 56.100 -0.005 0.000 1.003 296 R CB 0.200 30.507 30.300 0.012 0.000 0.959 296 R HN 0.190 nan 8.270 nan 0.000 0.427 297 L N 6.092 127.228 121.223 -0.146 0.000 2.453 297 L HA 0.166 4.505 4.340 -0.000 0.000 0.272 297 L C -0.146 176.680 176.870 -0.073 0.000 1.182 297 L CA 0.077 54.780 54.840 -0.228 0.000 0.858 297 L CB 0.427 42.005 42.059 -0.801 0.000 1.120 297 L HN 0.486 nan 8.230 nan 0.000 0.474 298 L N 4.911 126.228 121.223 0.158 0.000 2.381 298 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 298 L C -2.332 174.782 176.870 0.406 0.000 0.988 298 L CA -2.042 52.949 54.840 0.253 0.000 0.824 298 L CB 2.124 44.295 42.059 0.187 0.000 1.263 298 L HN 0.369 nan 8.230 nan 0.000 0.410 299 P HA 0.134 nan 4.420 nan 0.000 0.281 299 P C -0.746 176.710 177.300 0.260 0.000 1.252 299 P CA -0.254 63.031 63.100 0.308 0.000 0.778 299 P CB 1.485 33.205 31.700 0.032 0.000 0.895 300 V N 5.180 125.277 119.914 0.304 0.000 2.311 300 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 300 V C 0.503 176.681 176.094 0.140 0.000 1.022 300 V CA -0.510 61.907 62.300 0.194 0.000 0.830 300 V CB 0.701 32.636 31.823 0.186 0.000 1.012 300 V HN 0.381 nan 8.190 nan 0.000 0.452 301 L N 3.482 124.761 121.223 0.092 0.000 2.275 301 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 301 L C 1.110 178.004 176.870 0.041 0.000 1.046 301 L CA -0.306 54.568 54.840 0.056 0.000 0.805 301 L CB 1.615 43.688 42.059 0.024 0.000 1.193 301 L HN 0.589 nan 8.230 nan 0.000 0.426 302 D N 2.453 122.877 120.400 0.041 0.000 2.144 302 D HA 0.033 4.673 4.640 -0.000 0.000 0.207 302 D C 0.475 176.749 176.300 -0.043 0.000 0.970 302 D CA 1.233 55.254 54.000 0.035 0.000 0.853 302 D CB 0.596 41.453 40.800 0.095 0.000 1.007 302 D HN 0.438 nan 8.370 nan 0.000 0.469 303 R N -0.740 119.699 120.500 -0.103 0.000 2.710 303 R HA 0.539 4.879 4.340 -0.000 0.000 0.270 303 R C -1.241 174.925 176.300 -0.223 0.000 1.021 303 R CA -0.769 55.185 56.100 -0.243 0.000 0.889 303 R CB 1.912 31.929 30.300 -0.472 0.000 1.243 303 R HN 0.001 nan 8.270 nan 0.000 0.464 304 I N 1.889 122.270 120.570 -0.315 0.000 2.436 304 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 304 I C -1.163 174.734 176.117 -0.366 0.000 1.010 304 I CA -0.691 60.478 61.300 -0.218 0.000 1.098 304 I CB 1.420 39.342 38.000 -0.131 0.000 1.266 304 I HN 0.422 nan 8.210 nan 0.000 0.434 305 Y N 6.457 126.723 120.300 -0.056 0.000 2.468 305 Y HA 0.462 5.011 4.550 -0.000 0.000 0.342 305 Y C -2.218 173.672 175.900 -0.017 0.000 1.021 305 Y CA -2.315 55.763 58.100 -0.038 0.000 1.079 305 Y CB 1.915 40.355 38.460 -0.034 0.000 1.226 305 Y HN 0.340 nan 8.280 nan 0.000 0.460 306 P HA 0.055 nan 4.420 nan 0.000 0.277 306 P C 0.598 177.958 177.300 0.101 0.000 1.240 306 P CA -0.173 62.983 63.100 0.094 0.000 0.798 306 P CB 1.708 33.450 31.700 0.070 0.000 0.979 307 V N 1.726 121.681 119.914 0.068 0.000 2.469 307 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 307 V C 2.655 178.784 176.094 0.058 0.000 1.064 307 V CA 2.910 65.245 62.300 0.059 0.000 1.066 307 V CB -2.049 29.798 31.823 0.040 0.000 0.667 307 V HN 0.737 nan 8.190 nan 0.000 0.461 308 T N -1.029 113.562 114.554 0.061 0.000 2.803 308 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 308 T C 1.195 175.932 174.700 0.062 0.000 1.052 308 T CA 1.484 63.622 62.100 0.062 0.000 1.136 308 T CB -0.413 68.491 68.868 0.059 0.000 0.864 308 T HN 0.639 nan 8.240 nan 0.000 0.467 309 E N 0.445 120.687 120.200 0.070 0.000 2.304 309 E HA 0.283 4.633 4.350 -0.000 0.000 0.212 309 E C 1.088 177.675 176.600 -0.020 0.000 1.185 309 E CA -0.379 56.050 56.400 0.049 0.000 1.326 309 E CB -0.012 29.763 29.700 0.124 0.000 1.283 309 E HN 0.386 nan 8.360 nan 0.000 0.440 310 I N 1.057 121.632 120.570 0.008 0.000 2.226 310 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 310 I C 2.320 178.422 176.117 -0.024 0.000 1.100 310 I CA 1.787 63.090 61.300 0.006 0.000 1.374 310 I CB -0.035 37.978 38.000 0.021 0.000 1.057 310 I HN 0.157 nan 8.210 nan 0.000 0.413 311 Q N 0.012 119.790 119.800 -0.037 0.000 2.096 311 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 311 Q C 2.168 178.141 176.000 -0.045 0.000 0.982 311 Q CA 2.167 57.943 55.803 -0.046 0.000 0.850 311 Q CB -0.148 28.583 28.738 -0.012 0.000 0.901 311 Q HN 0.542 nan 8.270 nan 0.000 0.422 312 E N -0.389 119.751 120.200 -0.100 0.000 2.152 312 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 312 E C 1.619 178.024 176.600 -0.326 0.000 0.983 312 E CA 1.159 57.459 56.400 -0.166 0.000 0.818 312 E CB -0.225 29.372 29.700 -0.171 0.000 0.758 312 E HN 0.468 nan 8.360 nan 0.000 0.467 313 A N 0.008 122.543 122.820 -0.475 0.000 1.902 313 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 313 A C 2.013 179.544 177.584 -0.089 0.000 1.181 313 A CA 1.629 53.376 52.037 -0.483 0.000 0.623 313 A CB -0.820 17.993 19.000 -0.312 0.000 0.818 313 A HN 0.393 nan 8.150 nan 0.000 0.443 314 H N -0.259 118.740 119.070 -0.117 0.000 2.387 314 H HA -0.070 4.486 4.556 0.000 0.000 0.299 314 H C 1.945 177.260 175.328 -0.022 0.000 1.090 314 H CA 1.670 57.685 56.048 -0.054 0.000 1.332 314 H CB 0.049 29.771 29.762 -0.066 0.000 1.386 314 H HN 0.510 nan 8.280 nan 0.000 0.516 315 K N 0.100 120.555 120.400 0.091 0.000 2.147 315 K HA -0.191 4.128 4.320 -0.000 0.000 0.205 315 K C 1.976 178.613 176.600 0.063 0.000 1.049 315 K CA 1.156 57.477 56.287 0.057 0.000 0.936 315 K CB -0.160 32.365 32.500 0.042 0.000 0.722 315 K HN 0.262 nan 8.250 nan 0.000 0.446 316 Y N 1.096 121.375 120.300 -0.036 0.000 2.200 316 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 316 Y C 2.394 178.295 175.900 0.001 0.000 1.137 316 Y CA 1.531 59.633 58.100 0.003 0.000 1.163 316 Y CB 0.050 38.532 38.460 0.038 0.000 0.988 316 Y HN -0.032 nan 8.280 nan 0.000 0.518 317 M N -0.355 119.329 119.600 0.139 0.000 2.200 317 M HA -0.189 4.291 4.480 -0.000 0.000 0.265 317 M C 1.801 178.095 176.300 -0.010 0.000 1.066 317 M CA 1.779 57.109 55.300 0.051 0.000 1.127 317 M CB -0.084 32.502 32.600 -0.024 0.000 1.379 317 M HN 0.233 nan 8.290 nan 0.000 0.420 318 E N 0.014 120.204 120.200 -0.016 0.000 2.204 318 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 318 E C 1.741 178.321 176.600 -0.034 0.000 0.989 318 E CA 1.048 57.436 56.400 -0.020 0.000 0.824 318 E CB -0.066 29.632 29.700 -0.004 0.000 0.756 318 E HN 0.633 nan 8.360 nan 0.000 0.477 319 A N 1.287 124.069 122.820 -0.063 0.000 2.167 319 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 319 A C 0.378 177.900 177.584 -0.102 0.000 1.151 319 A CA 0.312 52.293 52.037 -0.093 0.000 0.735 319 A CB -0.077 18.834 19.000 -0.148 0.000 0.802 319 A HN 0.232 nan 8.150 nan 0.000 0.467 320 N N -1.338 117.310 118.700 -0.086 0.000 2.747 320 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 320 N C 0.481 175.939 175.510 -0.086 0.000 1.107 320 N CA 1.545 54.564 53.050 -0.052 0.000 0.707 320 N CB -1.589 36.892 38.487 -0.010 0.000 1.054 320 N HN 0.732 nan 8.380 nan 0.000 0.555 321 K N -0.004 120.264 120.400 -0.221 0.000 2.314 321 K HA 0.027 4.347 4.320 -0.000 0.000 0.198 321 K C 0.583 177.155 176.600 -0.046 0.000 1.045 321 K CA 0.147 56.269 56.287 -0.274 0.000 0.988 321 K CB 0.027 32.115 32.500 -0.687 0.000 0.783 321 K HN 0.473 nan 8.250 nan 0.000 0.484 322 N N 2.265 121.028 118.700 0.104 0.000 2.447 322 N HA -0.092 4.648 4.740 -0.000 0.000 0.263 322 N C -0.418 175.187 175.510 0.158 0.000 1.226 322 N CA 0.455 53.687 53.050 0.304 0.000 0.906 322 N CB 0.905 39.574 38.487 0.304 0.000 1.060 322 N HN 0.091 nan 8.380 nan 0.000 0.468 323 I N 1.522 122.185 120.570 0.155 0.000 2.661 323 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 323 I C 0.382 176.556 176.117 0.095 0.000 1.189 323 I CA 0.115 61.476 61.300 0.101 0.000 1.123 323 I CB -0.682 37.370 38.000 0.085 0.000 1.709 323 I HN 0.931 nan 8.210 nan 0.000 0.566 324 G N 4.038 112.894 108.800 0.093 0.000 2.280 324 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.277 324 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.277 324 G C -1.265 173.693 174.900 0.096 0.000 1.288 324 G CA -0.882 44.273 45.100 0.092 0.000 1.075 324 G HN 0.220 nan 8.290 nan 0.000 0.480 325 K N -0.274 120.187 120.400 0.102 0.000 2.138 325 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 325 K C -0.396 176.249 176.600 0.074 0.000 1.015 325 K CA -0.363 55.979 56.287 0.092 0.000 0.917 325 K CB 1.385 33.951 32.500 0.110 0.000 1.021 325 K HN 0.812 nan 8.250 nan 0.000 0.485 326 I N 1.188 121.797 120.570 0.065 0.000 2.540 326 I HA 0.153 4.323 4.170 -0.000 0.000 0.280 326 I C -1.341 174.814 176.117 0.063 0.000 1.083 326 I CA -0.679 60.659 61.300 0.063 0.000 1.080 326 I CB 1.225 39.280 38.000 0.091 0.000 1.205 326 I HN 0.076 nan 8.210 nan 0.000 0.459 327 V N 7.591 127.532 119.914 0.045 0.000 2.481 327 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 327 V C 0.098 176.226 176.094 0.056 0.000 1.042 327 V CA -0.459 61.862 62.300 0.034 0.000 0.928 327 V CB 1.638 33.465 31.823 0.006 0.000 0.986 327 V HN 0.557 nan 8.190 nan 0.000 0.462 328 L N 4.293 125.546 121.223 0.049 0.000 2.307 328 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 328 L C 0.012 176.897 176.870 0.026 0.000 1.023 328 L CA -0.311 54.564 54.840 0.060 0.000 0.810 328 L CB 1.655 43.751 42.059 0.062 0.000 1.231 328 L HN 0.636 nan 8.230 nan 0.000 0.423 329 E N 3.403 123.619 120.200 0.026 0.000 2.151 329 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 329 E C -1.323 175.280 176.600 0.005 0.000 0.936 329 E CA -0.917 55.486 56.400 0.004 0.000 0.777 329 E CB 2.250 31.950 29.700 -0.000 0.000 1.108 329 E HN 0.227 nan 8.360 nan 0.000 0.401 330 L N 4.779 125.994 121.223 -0.013 0.000 2.307 330 L HA 0.333 4.673 4.340 -0.000 0.000 0.282 330 L C -2.107 174.752 176.870 -0.019 0.000 1.051 330 L CA -2.112 52.718 54.840 -0.017 0.000 0.804 330 L CB 0.375 42.409 42.059 -0.042 0.000 1.197 330 L HN 0.364 nan 8.230 nan 0.000 0.431 331 P HA 0.119 nan 4.420 nan 0.000 0.270 331 P C -0.811 176.482 177.300 -0.011 0.000 1.242 331 P CA -0.230 62.870 63.100 -0.001 0.000 0.768 331 P CB 0.653 32.361 31.700 0.013 0.000 0.820 332 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 332 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481