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 3ksc_1_A DATA FIRST_RESID 7 DATA SEQUENCE QNEcQLERLD ALEPDNRIES EGGLIETWNP NNKQFRcAGV ALSRATLQRN DATA SEQUENCE ALRRPYYSNA PQEIFIQQGN GYFGMVFPGc PETXXXXXXX XXXXXXXXRD DATA SEQUENCE RHQKVNRFRE GDIIAVPTGI VFWMYNDQDT PVIAVSLTDI RSSNNQLDQM DATA SEQUENCE PRRFYLAGNH EQEFLQYQHX XXXXXXXXXX GNNIFSGFKR DFLEDAFNVN DATA SEQUENCE RHIVDRLQGR NEDEEKGAIV KVKGGLSIIS PPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXT VcTAKLRLNI GPSSSPDIYN PEAGRIKTVT SLDLPVLRWL DATA SEQUENCE KLSAEHGSLH KNAMFVPHYN LNANSIIYAL KGRARLQVVN CNGNTVFDGE DATA SEQUENCE LEAGRALTVP QNYAVAAKSL SDRFSYVAFK TNDRAGIARL AGTSSVINNL DATA SEQUENCE PLDVVAATFN LQRNEARQLK SNNPFKFLVP ARE 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.006 176.000 0.010 0.000 1.003 7 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 7 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 8 N N 1.693 120.400 118.700 0.012 0.000 2.538 8 N HA 0.090 4.830 4.740 0.000 0.000 0.291 8 N C 0.594 176.113 175.510 0.016 0.000 1.323 8 N CA 0.300 53.359 53.050 0.016 0.000 0.934 8 N CB 0.601 39.099 38.487 0.019 0.000 1.255 8 N HN 0.675 nan 8.380 nan 0.000 0.509 9 E N -1.390 118.816 120.200 0.010 0.000 2.187 9 E HA -0.243 4.107 4.350 0.000 0.000 0.199 9 E C 0.367 176.966 176.600 -0.003 0.000 1.004 9 E CA 1.198 57.601 56.400 0.004 0.000 0.813 9 E CB -0.262 29.438 29.700 0.001 0.000 0.736 9 E HN 0.248 nan 8.360 nan 0.000 0.468 10 c N 0.975 119.576 118.600 0.002 0.000 2.780 10 c HA 0.145 4.715 4.570 0.000 0.000 0.287 10 c C 0.928 175.047 174.090 0.048 0.000 1.288 10 c CA -0.507 55.817 56.329 -0.008 0.000 1.713 10 c CB -1.230 41.271 42.510 -0.015 0.000 1.955 10 c HN 0.443 nan 8.230 nan 0.000 0.613 11 Q N 1.675 121.506 119.800 0.052 0.000 3.026 11 Q HA 0.275 4.615 4.340 0.000 0.000 0.258 11 Q C -0.679 175.368 176.000 0.079 0.000 1.388 11 Q CA 0.076 55.926 55.803 0.078 0.000 1.000 11 Q CB -0.169 28.599 28.738 0.049 0.000 1.634 11 Q HN 0.642 nan 8.270 nan 0.000 0.571 12 L N 3.340 124.631 121.223 0.113 0.000 2.281 12 L HA 0.144 4.484 4.340 0.000 0.000 0.285 12 L C 1.266 178.217 176.870 0.134 0.000 1.074 12 L CA -0.535 54.358 54.840 0.088 0.000 0.817 12 L CB 0.912 42.983 42.059 0.020 0.000 1.168 12 L HN 0.551 nan 8.230 nan 0.000 0.434 13 E N 2.985 123.238 120.200 0.088 0.000 2.216 13 E HA 0.039 4.389 4.350 0.000 0.000 0.192 13 E C 0.549 177.199 176.600 0.084 0.000 0.973 13 E CA 0.411 56.857 56.400 0.077 0.000 0.851 13 E CB 0.553 30.283 29.700 0.050 0.000 0.804 13 E HN 0.384 nan 8.360 nan 0.000 0.477 14 R N 0.766 121.315 120.500 0.082 0.000 2.538 14 R HA 0.484 4.824 4.340 0.000 0.000 0.292 14 R C -0.976 175.385 176.300 0.101 0.000 1.008 14 R CA -0.532 55.625 56.100 0.095 0.000 0.896 14 R CB 1.260 31.605 30.300 0.074 0.000 1.187 14 R HN 0.056 nan 8.270 nan 0.000 0.440 15 L N 2.487 123.805 121.223 0.159 0.000 2.352 15 L HA 0.546 4.886 4.340 0.000 0.000 0.269 15 L C -0.514 176.493 176.870 0.227 0.000 1.034 15 L CA -0.759 54.152 54.840 0.119 0.000 0.806 15 L CB 1.637 43.732 42.059 0.059 0.000 1.244 15 L HN 0.547 nan 8.230 nan 0.000 0.447 16 D N 0.127 120.583 120.400 0.093 0.000 2.819 16 D HA 0.487 5.127 4.640 0.000 0.000 0.232 16 D C -0.708 175.603 176.300 0.018 0.000 1.160 16 D CA -0.388 53.710 54.000 0.163 0.000 0.858 16 D CB 1.913 42.795 40.800 0.138 0.000 1.610 16 D HN 0.615 nan 8.370 nan 0.000 0.481 17 A N 2.077 124.954 122.820 0.095 0.000 2.484 17 A HA 0.408 4.728 4.320 0.000 0.000 0.268 17 A C -0.374 177.304 177.584 0.158 0.000 1.114 17 A CA 0.050 52.118 52.037 0.052 0.000 0.780 17 A CB -0.268 18.811 19.000 0.131 0.000 1.061 17 A HN 0.550 nan 8.150 nan 0.000 0.505 18 L N 2.761 124.116 121.223 0.220 0.000 2.322 18 L HA 0.447 4.787 4.340 0.000 0.000 0.279 18 L C 0.470 177.708 176.870 0.614 0.000 1.036 18 L CA -0.331 54.743 54.840 0.391 0.000 0.807 18 L CB 1.640 43.992 42.059 0.487 0.000 1.226 18 L HN 0.764 nan 8.230 nan 0.000 0.433 19 E N 2.552 122.980 120.200 0.381 0.000 2.232 19 E HA 0.414 4.764 4.350 0.000 0.000 0.264 19 E C -2.392 173.965 176.600 -0.406 0.000 0.973 19 E CA -1.953 54.533 56.400 0.145 0.000 0.849 19 E CB 1.523 31.255 29.700 0.052 0.000 1.198 19 E HN 0.310 nan 8.360 nan 0.000 0.407 20 P HA 0.005 nan 4.420 nan 0.000 0.269 20 P C -0.739 176.333 177.300 -0.380 0.000 1.215 20 P CA 0.228 62.683 63.100 -1.075 0.000 0.780 20 P CB 0.434 31.506 31.700 -1.047 0.000 0.898 21 D N -1.318 118.970 120.400 -0.186 0.000 2.469 21 D HA 0.128 4.768 4.640 0.000 0.000 0.213 21 D C -0.492 175.790 176.300 -0.031 0.000 1.135 21 D CA -0.215 53.758 54.000 -0.045 0.000 0.834 21 D CB -0.297 40.538 40.800 0.058 0.000 1.009 21 D HN 0.230 nan 8.370 nan 0.000 0.507 22 N N -0.253 118.408 118.700 -0.064 0.000 2.264 22 N HA 0.477 5.217 4.740 0.000 0.000 0.288 22 N C -1.342 174.094 175.510 -0.123 0.000 1.094 22 N CA -0.832 52.168 53.050 -0.084 0.000 0.817 22 N CB 1.932 40.366 38.487 -0.089 0.000 1.604 22 N HN -0.115 nan 8.380 nan 0.000 0.473 23 R N 1.144 121.574 120.500 -0.118 0.000 2.599 23 R HA 0.607 4.947 4.340 0.000 0.000 0.295 23 R C -0.870 175.356 176.300 -0.122 0.000 0.963 23 R CA -0.658 55.371 56.100 -0.118 0.000 0.883 23 R CB 1.875 32.118 30.300 -0.095 0.000 1.171 23 R HN 0.479 nan 8.270 nan 0.000 0.450 24 I N 2.509 122.999 120.570 -0.133 0.000 2.466 24 I HA 0.223 4.393 4.170 0.000 0.000 0.279 24 I C -0.329 175.707 176.117 -0.135 0.000 1.033 24 I CA -0.510 60.703 61.300 -0.146 0.000 1.123 24 I CB 1.804 39.691 38.000 -0.188 0.000 1.237 24 I HN 0.475 nan 8.210 nan 0.000 0.460 25 E N 4.294 124.428 120.200 -0.110 0.000 2.313 25 E HA 0.345 4.695 4.350 0.000 0.000 0.276 25 E C -0.252 176.283 176.600 -0.107 0.000 1.031 25 E CA -0.171 56.173 56.400 -0.092 0.000 0.857 25 E CB 1.348 31.008 29.700 -0.066 0.000 1.040 25 E HN 0.667 nan 8.360 nan 0.000 0.408 26 S N 1.103 116.742 115.700 -0.101 0.000 2.709 26 S HA 0.194 4.665 4.470 0.000 0.000 0.302 26 S C 0.989 175.554 174.600 -0.058 0.000 1.127 26 S CA -0.923 57.214 58.200 -0.104 0.000 0.905 26 S CB 1.718 64.825 63.200 -0.155 0.000 1.151 26 S HN 0.721 nan 8.310 nan 0.000 0.510 27 E N 0.871 121.045 120.200 -0.044 0.000 2.065 27 E HA -0.185 4.165 4.350 0.000 0.000 0.201 27 E C 1.415 178.012 176.600 -0.006 0.000 1.016 27 E CA 1.801 58.190 56.400 -0.019 0.000 0.818 27 E CB -0.874 28.820 29.700 -0.009 0.000 0.749 27 E HN 0.871 nan 8.360 nan 0.000 0.453 28 G N -0.913 107.889 108.800 0.002 0.000 3.337 28 G HA2 0.458 4.418 3.960 0.000 0.000 0.246 28 G HA3 0.458 4.418 3.960 0.000 0.000 0.246 28 G C 0.147 175.061 174.900 0.022 0.000 1.131 28 G CA 0.266 45.380 45.100 0.024 0.000 0.773 28 G HN 0.558 nan 8.290 nan 0.000 0.544 29 G N -0.713 108.087 108.800 -0.000 0.000 2.435 29 G HA2 0.479 4.440 3.960 0.000 0.000 0.228 29 G HA3 0.479 4.440 3.960 0.000 0.000 0.228 29 G C -2.270 172.614 174.900 -0.026 0.000 1.198 29 G CA -0.319 44.781 45.100 -0.000 0.000 0.948 29 G HN 0.778 nan 8.290 nan 0.000 0.487 30 L N -0.269 120.938 121.223 -0.026 0.000 2.505 30 L HA 0.826 5.166 4.340 0.000 0.000 0.259 30 L C -1.577 175.261 176.870 -0.053 0.000 0.952 30 L CA -0.598 54.213 54.840 -0.048 0.000 0.840 30 L CB 1.972 44.012 42.059 -0.031 0.000 1.358 30 L HN 0.580 nan 8.230 nan 0.000 0.409 31 I N 3.343 123.858 120.570 -0.091 0.000 2.436 31 I HA 0.449 4.619 4.170 0.000 0.000 0.289 31 I C -0.686 175.363 176.117 -0.113 0.000 1.010 31 I CA -0.494 60.746 61.300 -0.099 0.000 1.098 31 I CB 1.949 39.858 38.000 -0.151 0.000 1.266 31 I HN 0.610 nan 8.210 nan 0.000 0.434 32 E N 4.271 124.416 120.200 -0.092 0.000 2.183 32 E HA 0.476 4.826 4.350 0.000 0.000 0.271 32 E C -0.769 175.757 176.600 -0.124 0.000 0.919 32 E CA -0.746 55.566 56.400 -0.147 0.000 0.781 32 E CB 2.171 31.749 29.700 -0.204 0.000 1.140 32 E HN 0.593 nan 8.360 nan 0.000 0.402 33 T N -0.835 113.640 114.554 -0.131 0.000 2.829 33 T HA 0.388 4.738 4.350 0.000 0.000 0.280 33 T C -0.503 174.187 174.700 -0.018 0.000 0.999 33 T CA -0.908 61.212 62.100 0.034 0.000 0.983 33 T CB 0.884 69.837 68.868 0.142 0.000 0.968 33 T HN 0.362 nan 8.240 nan 0.000 0.446 34 W N 2.229 123.491 121.300 -0.063 0.000 2.376 34 W HA 0.299 4.959 4.660 0.000 0.000 0.322 34 W C 0.653 176.952 176.519 -0.366 0.000 1.160 34 W CA -0.725 56.524 57.345 -0.159 0.000 1.218 34 W CB 1.105 30.372 29.460 -0.322 0.000 1.205 34 W HN 0.652 nan 8.180 nan 0.000 0.559 35 N N 4.901 123.557 118.700 -0.073 0.000 2.434 35 N HA -0.020 4.720 4.740 0.000 0.000 0.268 35 N C -1.206 174.092 175.510 -0.354 0.000 1.256 35 N CA -0.915 51.913 53.050 -0.370 0.000 0.914 35 N CB 1.059 39.541 38.487 -0.008 0.000 1.088 35 N HN 0.096 nan 8.380 nan 0.000 0.478 36 P HA -0.061 nan 4.420 nan 0.000 0.226 36 P C 0.082 177.325 177.300 -0.096 0.000 1.153 36 P CA 1.143 64.038 63.100 -0.343 0.000 0.777 36 P CB 0.326 31.773 31.700 -0.422 0.000 0.794 37 N N -0.747 117.915 118.700 -0.064 0.000 2.424 37 N HA -0.044 4.696 4.740 0.000 0.000 0.178 37 N C 0.954 176.522 175.510 0.097 0.000 1.060 37 N CA -0.253 52.826 53.050 0.048 0.000 0.901 37 N CB -0.282 38.267 38.487 0.103 0.000 0.979 37 N HN 0.061 nan 8.380 nan 0.000 0.451 38 N N 2.370 121.156 118.700 0.144 0.000 2.356 38 N HA -0.111 4.629 4.740 0.000 0.000 0.252 38 N C 0.797 176.385 175.510 0.130 0.000 1.241 38 N CA 0.546 53.700 53.050 0.172 0.000 0.861 38 N CB 0.800 39.458 38.487 0.286 0.000 1.075 38 N HN 0.112 nan 8.380 nan 0.000 0.461 39 K N 2.887 123.329 120.400 0.069 0.000 2.211 39 K HA -0.177 4.143 4.320 0.000 0.000 0.204 39 K C 1.464 178.052 176.600 -0.020 0.000 1.047 39 K CA 1.268 57.572 56.287 0.029 0.000 0.935 39 K CB 0.178 32.689 32.500 0.019 0.000 0.728 39 K HN 0.625 nan 8.250 nan 0.000 0.452 40 Q N -0.739 119.016 119.800 -0.075 0.000 2.050 40 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 40 Q C 1.845 177.683 176.000 -0.269 0.000 0.980 40 Q CA 1.738 57.403 55.803 -0.231 0.000 0.840 40 Q CB -0.083 28.427 28.738 -0.380 0.000 0.898 40 Q HN 0.276 nan 8.270 nan 0.000 0.424 41 F N 0.229 120.148 119.950 -0.052 0.000 2.206 41 F HA -0.042 4.485 4.527 0.000 0.000 0.298 41 F C 2.305 178.061 175.800 -0.073 0.000 1.090 41 F CA 0.881 58.837 58.000 -0.073 0.000 1.323 41 F CB -0.111 38.844 39.000 -0.075 0.000 1.028 41 F HN -0.068 nan 8.300 nan 0.000 0.492 42 R N -0.754 119.812 120.500 0.110 0.000 2.081 42 R HA -0.202 4.138 4.340 0.000 0.000 0.235 42 R C 2.393 178.697 176.300 0.007 0.000 1.131 42 R CA 1.551 57.678 56.100 0.044 0.000 0.960 42 R CB -1.222 29.099 30.300 0.035 0.000 0.856 42 R HN 0.419 nan 8.270 nan 0.000 0.436 43 c N 0.566 119.153 118.600 -0.022 0.000 2.413 43 c HA -0.065 4.505 4.570 0.000 0.000 0.276 43 c C 2.884 176.941 174.090 -0.056 0.000 1.236 43 c CA 1.168 57.466 56.329 -0.051 0.000 1.735 43 c CB -0.950 41.503 42.510 -0.095 0.000 2.031 43 c HN 0.568 nan 8.230 nan 0.000 0.474 44 A N -0.703 122.077 122.820 -0.066 0.000 2.067 44 A HA 0.284 4.604 4.320 0.000 0.000 0.219 44 A C 2.044 179.621 177.584 -0.011 0.000 1.158 44 A CA 1.875 53.881 52.037 -0.051 0.000 0.661 44 A CB -1.255 17.708 19.000 -0.062 0.000 0.801 44 A HN 1.856 nan 8.150 nan 0.000 0.452 45 G N -1.420 107.383 108.800 0.005 0.000 2.176 45 G HA2 -0.034 3.926 3.960 0.000 0.000 0.252 45 G HA3 -0.034 3.926 3.960 0.000 0.000 0.252 45 G C 0.254 175.148 174.900 -0.009 0.000 1.024 45 G CA 0.883 45.982 45.100 -0.002 0.000 0.755 45 G HN 1.927 nan 8.290 nan 0.000 0.507 46 V N -3.917 116.009 119.914 0.019 0.000 3.102 46 V HA 1.030 5.150 4.120 0.000 0.000 0.312 46 V C 0.072 176.111 176.094 -0.092 0.000 1.135 46 V CA -0.499 61.785 62.300 -0.027 0.000 1.022 46 V CB 1.984 33.807 31.823 -0.000 0.000 1.056 46 V HN 1.866 nan 8.190 nan 0.000 0.436 47 A N 2.463 125.140 122.820 -0.239 0.000 2.380 47 A HA 0.918 5.238 4.320 0.000 0.000 0.315 47 A C -1.077 176.302 177.584 -0.340 0.000 1.101 47 A CA -0.841 50.949 52.037 -0.412 0.000 0.771 47 A CB 1.767 20.410 19.000 -0.596 0.000 1.287 47 A HN 1.140 nan 8.150 nan 0.000 0.436 48 L N 1.768 122.757 121.223 -0.390 0.000 2.386 48 L HA 0.724 5.064 4.340 0.000 0.000 0.271 48 L C -0.184 176.776 176.870 0.149 0.000 0.993 48 L CA -0.199 54.474 54.840 -0.279 0.000 0.819 48 L CB 2.127 43.822 42.059 -0.607 0.000 1.294 48 L HN 1.066 nan 8.230 nan 0.000 0.414 49 S N 4.296 120.089 115.700 0.155 0.000 2.607 49 S HA 0.726 5.196 4.470 0.000 0.000 0.273 49 S C -1.090 173.653 174.600 0.239 0.000 1.148 49 S CA -0.919 57.465 58.200 0.307 0.000 0.833 49 S CB 2.778 66.069 63.200 0.151 0.000 1.130 49 S HN 0.739 nan 8.310 nan 0.000 0.470 50 R N 0.542 121.179 120.500 0.228 0.000 2.514 50 R HA 0.697 5.037 4.340 0.000 0.000 0.296 50 R C -1.295 175.051 176.300 0.075 0.000 1.012 50 R CA -0.466 55.732 56.100 0.163 0.000 0.897 50 R CB 1.626 32.087 30.300 0.269 0.000 1.184 50 R HN 1.031 nan 8.270 nan 0.000 0.440 51 A N 2.754 125.610 122.820 0.060 0.000 2.330 51 A HA 0.610 4.930 4.320 0.000 0.000 0.327 51 A C -0.828 176.788 177.584 0.053 0.000 1.155 51 A CA -0.531 51.532 52.037 0.043 0.000 0.803 51 A CB 1.751 20.785 19.000 0.056 0.000 1.208 51 A HN 0.637 nan 8.150 nan 0.000 0.477 52 T N 3.645 118.225 114.554 0.043 0.000 2.786 52 T HA 0.528 4.878 4.350 0.000 0.000 0.283 52 T C -0.484 174.247 174.700 0.052 0.000 0.992 52 T CA -0.235 61.896 62.100 0.052 0.000 0.954 52 T CB 0.500 69.395 68.868 0.046 0.000 0.934 52 T HN 0.459 nan 8.240 nan 0.000 0.440 53 L N 3.261 124.526 121.223 0.070 0.000 2.280 53 L HA 0.457 4.797 4.340 0.000 0.000 0.287 53 L C 0.538 177.446 176.870 0.062 0.000 1.023 53 L CA -1.167 53.720 54.840 0.078 0.000 0.819 53 L CB 0.933 43.062 42.059 0.117 0.000 1.212 53 L HN 0.409 nan 8.230 nan 0.000 0.420 54 Q N 2.228 122.058 119.800 0.049 0.000 2.584 54 Q HA 0.091 4.431 4.340 0.000 0.000 0.235 54 Q C 0.217 176.236 176.000 0.030 0.000 1.079 54 Q CA -0.001 55.825 55.803 0.037 0.000 0.977 54 Q CB 0.695 29.452 28.738 0.031 0.000 1.293 54 Q HN 0.472 nan 8.270 nan 0.000 0.553 55 R N 1.283 121.794 120.500 0.019 0.000 2.583 55 R HA -0.179 4.161 4.340 0.000 0.000 0.274 55 R C -0.440 175.870 176.300 0.018 0.000 0.998 55 R CA 0.682 56.784 56.100 0.003 0.000 1.081 55 R CB -0.142 30.163 30.300 0.008 0.000 0.940 55 R HN 0.656 nan 8.270 nan 0.000 0.413 56 N N 0.643 119.336 118.700 -0.012 0.000 2.725 56 N HA -0.252 4.488 4.740 0.000 0.000 0.251 56 N C -1.575 174.049 175.510 0.190 0.000 1.031 56 N CA 1.115 54.216 53.050 0.085 0.000 0.720 56 N CB -0.619 37.944 38.487 0.128 0.000 0.930 56 N HN 0.711 nan 8.380 nan 0.000 0.543 57 A N -0.058 122.851 122.820 0.147 0.000 2.355 57 A HA 0.781 5.101 4.320 0.000 0.000 0.324 57 A C -0.461 177.322 177.584 0.331 0.000 1.117 57 A CA -0.597 51.559 52.037 0.199 0.000 0.785 57 A CB 1.328 20.399 19.000 0.118 0.000 1.254 57 A HN 0.231 nan 8.150 nan 0.000 0.453 58 L N 1.754 123.151 121.223 0.289 0.000 2.305 58 L HA 0.532 4.872 4.340 0.000 0.000 0.284 58 L C -0.077 176.941 176.870 0.247 0.000 1.013 58 L CA -0.907 54.122 54.840 0.315 0.000 0.819 58 L CB 1.449 43.618 42.059 0.183 0.000 1.227 58 L HN 0.875 nan 8.230 nan 0.000 0.417 59 R N 5.204 125.881 120.500 0.295 0.000 2.429 59 R HA 0.193 4.533 4.340 0.000 0.000 0.302 59 R C -0.201 176.312 176.300 0.356 0.000 1.268 59 R CA -0.140 56.134 56.100 0.291 0.000 1.090 59 R CB -0.164 30.306 30.300 0.285 0.000 1.102 59 R HN 0.487 nan 8.270 nan 0.000 0.522 60 R N 4.617 125.314 120.500 0.329 0.000 2.697 60 R HA 0.031 4.371 4.340 0.000 0.000 0.265 60 R C -1.970 174.610 176.300 0.467 0.000 1.009 60 R CA -1.187 55.113 56.100 0.334 0.000 1.099 60 R CB 0.010 30.489 30.300 0.297 0.000 0.965 60 R HN 0.467 nan 8.270 nan 0.000 0.428 61 P HA -0.082 nan 4.420 nan 0.000 0.262 61 P C -1.330 176.201 177.300 0.385 0.000 1.182 61 P CA 0.737 64.048 63.100 0.351 0.000 0.761 61 P CB 0.213 32.068 31.700 0.259 0.000 0.795 62 Y N 1.922 122.326 120.300 0.173 0.000 2.638 62 Y HA 0.756 5.306 4.550 0.000 0.000 0.335 62 Y C -1.379 174.600 175.900 0.132 0.000 1.155 62 Y CA -1.708 56.359 58.100 -0.055 0.000 1.046 62 Y CB 1.011 39.090 38.460 -0.635 0.000 1.303 62 Y HN 0.490 nan 8.280 nan 0.000 0.460 63 Y N -0.904 119.456 120.300 0.101 0.000 2.581 63 Y HA 0.861 5.411 4.550 0.000 0.000 0.345 63 Y C -0.971 175.102 175.900 0.288 0.000 1.036 63 Y CA -1.249 56.879 58.100 0.047 0.000 1.042 63 Y CB 1.917 40.354 38.460 -0.038 0.000 1.289 63 Y HN 0.826 nan 8.280 nan 0.000 0.471 64 S N 0.305 116.211 115.700 0.345 0.000 2.599 64 S HA 0.300 4.770 4.470 0.000 0.000 0.287 64 S C -0.147 174.618 174.600 0.275 0.000 1.105 64 S CA -0.811 57.592 58.200 0.339 0.000 0.899 64 S CB 0.868 64.226 63.200 0.263 0.000 1.100 64 S HN 0.900 nan 8.310 nan 0.000 0.482 65 N N 1.584 120.450 118.700 0.275 0.000 2.370 65 N HA 0.243 4.983 4.740 0.000 0.000 0.198 65 N C -0.092 175.483 175.510 0.107 0.000 1.156 65 N CA -0.078 53.082 53.050 0.184 0.000 0.839 65 N CB 0.188 38.810 38.487 0.224 0.000 0.989 65 N HN 0.515 nan 8.380 nan 0.000 0.468 66 A N 0.392 123.265 122.820 0.089 0.000 2.594 66 A HA 0.691 5.011 4.320 0.000 0.000 0.291 66 A C -3.022 174.582 177.584 0.034 0.000 1.105 66 A CA -1.448 50.616 52.037 0.046 0.000 0.694 66 A CB 1.192 20.200 19.000 0.013 0.000 1.291 66 A HN -0.028 nan 8.150 nan 0.000 0.410 67 P HA 0.381 nan 4.420 nan 0.000 0.272 67 P C -1.003 176.277 177.300 -0.033 0.000 1.223 67 P CA 0.096 63.199 63.100 0.005 0.000 0.784 67 P CB 0.457 32.172 31.700 0.025 0.000 0.923 68 Q N 0.424 120.180 119.800 -0.073 0.000 2.353 68 Q HA 0.400 4.740 4.340 0.000 0.000 0.268 68 Q C -0.703 175.218 176.000 -0.131 0.000 1.045 68 Q CA -0.599 55.133 55.803 -0.119 0.000 0.811 68 Q CB 2.455 31.099 28.738 -0.157 0.000 1.305 68 Q HN 0.381 nan 8.270 nan 0.000 0.447 69 E N 2.810 122.938 120.200 -0.121 0.000 2.145 69 E HA 0.422 4.772 4.350 0.000 0.000 0.270 69 E C -1.182 175.386 176.600 -0.054 0.000 0.906 69 E CA -0.388 55.988 56.400 -0.041 0.000 0.761 69 E CB 1.033 30.796 29.700 0.105 0.000 1.116 69 E HN 0.496 nan 8.360 nan 0.000 0.408 70 I N 4.202 124.747 120.570 -0.042 0.000 2.404 70 I HA 0.324 4.494 4.170 0.000 0.000 0.293 70 I C -0.751 175.454 176.117 0.146 0.000 0.992 70 I CA -0.907 60.381 61.300 -0.019 0.000 1.149 70 I CB 1.219 39.101 38.000 -0.197 0.000 1.315 70 I HN 0.462 nan 8.210 nan 0.000 0.446 71 F N 7.218 127.232 119.950 0.106 0.000 2.444 71 F HA 0.509 5.036 4.527 0.000 0.000 0.342 71 F C -0.309 175.501 175.800 0.016 0.000 1.121 71 F CA -0.890 57.159 58.000 0.083 0.000 0.997 71 F CB 0.994 40.091 39.000 0.161 0.000 1.130 71 F HN 0.140 nan 8.300 nan 0.000 0.454 72 I N 6.759 126.864 120.570 -0.775 0.000 2.294 72 I HA 0.067 4.237 4.170 0.000 0.000 0.295 72 I C 1.149 176.861 176.117 -0.676 0.000 1.098 72 I CA 0.310 61.279 61.300 -0.553 0.000 1.277 72 I CB 0.583 38.371 38.000 -0.353 0.000 1.434 72 I HN 0.823 nan 8.210 nan 0.000 0.498 73 Q N 5.274 124.953 119.800 -0.200 0.000 2.172 73 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 73 Q C 0.449 176.477 176.000 0.046 0.000 0.964 73 Q CA 1.196 57.052 55.803 0.089 0.000 0.855 73 Q CB 0.634 29.555 28.738 0.304 0.000 0.918 73 Q HN 0.748 nan 8.270 nan 0.000 0.444 74 Q N -1.556 118.253 119.800 0.015 0.000 2.403 74 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 74 Q C -1.277 174.762 176.000 0.065 0.000 0.991 74 Q CA 0.080 55.908 55.803 0.043 0.000 0.906 74 Q CB 1.662 30.444 28.738 0.073 0.000 1.422 74 Q HN 0.322 nan 8.270 nan 0.000 0.400 75 G N 2.183 111.021 108.800 0.063 0.000 2.525 75 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 75 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 75 G C -1.651 173.317 174.900 0.113 0.000 1.290 75 G CA -0.450 44.704 45.100 0.089 0.000 0.915 75 G HN 0.740 nan 8.290 nan 0.000 0.548 76 N N -1.013 117.672 118.700 -0.024 0.000 2.525 76 N HA 0.894 5.634 4.740 0.000 0.000 0.270 76 N C 0.450 175.485 175.510 -0.792 0.000 1.321 76 N CA 0.355 53.169 53.050 -0.394 0.000 0.797 76 N CB 1.982 40.279 38.487 -0.316 0.000 1.529 76 N HN 1.768 nan 8.380 nan 0.000 0.491 77 G N -0.855 107.011 108.800 -1.557 0.000 2.441 77 G HA2 0.281 4.241 3.960 0.000 0.000 0.225 77 G HA3 0.281 4.241 3.960 0.000 0.000 0.225 77 G C -2.154 172.103 174.900 -1.072 0.000 1.200 77 G CA -0.516 43.931 45.100 -1.089 0.000 0.947 77 G HN 0.329 nan 8.290 nan 0.000 0.484 78 Y N -0.318 119.894 120.300 -0.148 0.000 2.524 78 Y HA 0.766 5.316 4.550 0.000 0.000 0.344 78 Y C -0.090 175.939 175.900 0.214 0.000 1.012 78 Y CA -0.656 57.478 58.100 0.057 0.000 1.068 78 Y CB 2.331 40.899 38.460 0.179 0.000 1.249 78 Y HN 0.727 nan 8.280 nan 0.000 0.468 79 F N -0.871 119.038 119.950 -0.070 0.000 2.645 79 F HA 0.982 5.509 4.527 0.000 0.000 0.310 79 F C -0.740 174.440 175.800 -1.033 0.000 1.102 79 F CA -1.243 56.377 58.000 -0.634 0.000 0.952 79 F CB 1.628 40.505 39.000 -0.203 0.000 1.326 79 F HN 0.583 nan 8.300 nan 0.000 0.456 80 G N 2.432 110.248 108.800 -1.639 0.000 2.620 80 G HA2 0.656 4.616 3.960 0.000 0.000 0.301 80 G HA3 0.656 4.616 3.960 0.000 0.000 0.301 80 G C -1.915 172.779 174.900 -0.343 0.000 1.347 80 G CA -1.179 43.333 45.100 -0.980 0.000 0.971 80 G HN 0.729 nan 8.290 nan 0.000 0.488 81 M N 1.278 120.894 119.600 0.027 0.000 2.464 81 M HA 0.380 4.860 4.480 0.000 0.000 0.308 81 M C -0.850 175.427 176.300 -0.039 0.000 1.127 81 M CA -0.963 54.340 55.300 0.005 0.000 0.913 81 M CB 2.787 35.361 32.600 -0.043 0.000 1.689 81 M HN 0.152 nan 8.290 nan 0.000 0.445 82 V N 3.389 123.228 119.914 -0.126 0.000 2.318 82 V HA 0.337 4.457 4.120 0.000 0.000 0.271 82 V C -0.941 175.021 176.094 -0.220 0.000 1.030 82 V CA -0.282 61.986 62.300 -0.053 0.000 0.844 82 V CB 0.011 31.853 31.823 0.033 0.000 1.015 82 V HN 0.561 nan 8.190 nan 0.000 0.460 83 F N 6.189 126.163 119.950 0.040 0.000 2.371 83 F HA 0.443 4.970 4.527 0.000 0.000 0.363 83 F C -1.847 173.951 175.800 -0.002 0.000 1.122 83 F CA -2.724 55.278 58.000 0.002 0.000 1.129 83 F CB 1.003 39.993 39.000 -0.017 0.000 1.173 83 F HN 0.331 nan 8.300 nan 0.000 0.489 84 P HA 0.101 nan 4.420 nan 0.000 0.260 84 P C 0.614 177.959 177.300 0.075 0.000 1.185 84 P CA 0.786 63.926 63.100 0.066 0.000 0.763 84 P CB 0.368 32.082 31.700 0.024 0.000 0.776 85 G N 1.769 110.602 108.800 0.056 0.000 2.142 85 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 85 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 85 G C -0.032 174.890 174.900 0.038 0.000 1.015 85 G CA -0.483 44.640 45.100 0.039 0.000 0.716 85 G HN 0.648 nan 8.290 nan 0.000 0.508 86 c N 0.552 119.186 118.600 0.056 0.000 2.411 86 c HA 0.682 5.252 4.570 0.000 0.000 0.330 86 c C -1.369 172.740 174.090 0.032 0.000 1.224 86 c CA -1.438 54.915 56.329 0.041 0.000 1.770 86 c CB 1.319 43.868 42.510 0.066 0.000 2.297 86 c HN 0.459 nan 8.230 nan 0.000 0.507 87 P HA 0.169 nan 4.420 nan 0.000 0.266 87 P C -0.088 177.212 177.300 0.000 0.000 1.195 87 P CA 0.323 63.424 63.100 0.001 0.000 0.768 87 P CB 0.505 32.199 31.700 -0.010 0.000 0.838 88 E N -0.004 120.189 120.200 -0.013 0.000 2.601 88 E HA 0.546 4.896 4.350 0.000 0.000 0.250 88 E C 0.111 176.663 176.600 -0.079 0.000 1.099 88 E CA -0.693 55.686 56.400 -0.035 0.000 0.968 88 E CB 0.824 30.504 29.700 -0.033 0.000 1.290 88 E HN 0.551 nan 8.360 nan 0.000 0.505 106 D N 0.721 121.132 120.400 0.019 0.000 2.427 106 D HA 0.417 5.057 4.640 0.000 0.000 0.226 106 D C -0.504 175.834 176.300 0.064 0.000 1.076 106 D CA -0.434 53.594 54.000 0.046 0.000 0.849 106 D CB 0.695 41.531 40.800 0.060 0.000 1.052 106 D HN 0.118 nan 8.370 nan 0.000 0.515 107 R N 2.582 123.105 120.500 0.039 0.000 2.500 107 R HA 0.601 4.941 4.340 0.000 0.000 0.275 107 R C -0.141 176.205 176.300 0.077 0.000 1.051 107 R CA -0.328 55.764 56.100 -0.014 0.000 1.088 107 R CB 0.815 31.104 30.300 -0.018 0.000 1.063 107 R HN 0.690 nan 8.270 nan 0.000 0.511 108 H N -1.339 117.745 119.070 0.024 0.000 2.876 108 H HA 0.227 4.783 4.556 0.000 0.000 0.284 108 H C -1.200 174.166 175.328 0.062 0.000 1.445 108 H CA -0.970 55.104 56.048 0.044 0.000 1.141 108 H CB 0.699 30.486 29.762 0.042 0.000 1.816 108 H HN 0.452 nan 8.280 nan 0.000 0.511 109 Q N 0.556 120.522 119.800 0.277 0.000 2.237 109 Q HA 0.195 4.535 4.340 0.000 0.000 0.219 109 Q C -0.271 175.892 176.000 0.273 0.000 0.999 109 Q CA -0.910 55.017 55.803 0.205 0.000 0.959 109 Q CB 1.643 30.508 28.738 0.212 0.000 1.173 109 Q HN 0.452 nan 8.270 nan 0.000 0.527 110 K N 0.887 121.383 120.400 0.160 0.000 2.436 110 K HA 0.077 4.397 4.320 0.000 0.000 0.282 110 K C -0.805 175.844 176.600 0.082 0.000 1.044 110 K CA -0.077 56.277 56.287 0.111 0.000 1.028 110 K CB 0.320 32.847 32.500 0.045 0.000 0.919 110 K HN 0.343 nan 8.250 nan 0.000 0.474 111 V N 5.447 125.428 119.914 0.111 0.000 2.406 111 V HA 0.286 4.406 4.120 0.000 0.000 0.272 111 V C -1.007 175.017 176.094 -0.118 0.000 1.043 111 V CA -0.475 61.816 62.300 -0.015 0.000 0.915 111 V CB 0.751 32.682 31.823 0.180 0.000 0.988 111 V HN 0.952 nan 8.190 nan 0.000 0.466 112 N N 5.265 123.675 118.700 -0.485 0.000 2.443 112 N HA 0.582 5.322 4.740 0.000 0.000 0.293 112 N C -0.802 174.500 175.510 -0.346 0.000 1.159 112 N CA -0.792 51.996 53.050 -0.436 0.000 0.904 112 N CB 1.213 39.323 38.487 -0.630 0.000 1.214 112 N HN 0.631 nan 8.380 nan 0.000 0.513 113 R N 0.730 121.109 120.500 -0.202 0.000 2.410 113 R HA 0.385 4.725 4.340 0.000 0.000 0.288 113 R C -0.734 175.581 176.300 0.025 0.000 1.051 113 R CA -0.492 55.423 56.100 -0.309 0.000 1.021 113 R CB 0.484 30.531 30.300 -0.420 0.000 1.032 113 R HN 0.563 nan 8.270 nan 0.000 0.481 114 F N -0.439 119.549 119.950 0.064 0.000 2.523 114 F HA 0.680 5.207 4.527 0.000 0.000 0.329 114 F C -0.379 175.399 175.800 -0.035 0.000 1.061 114 F CA -1.287 56.775 58.000 0.103 0.000 0.967 114 F CB 1.151 40.239 39.000 0.147 0.000 1.218 114 F HN 0.228 nan 8.300 nan 0.000 0.480 115 R N 0.843 121.465 120.500 0.203 0.000 2.744 115 R HA 0.262 4.602 4.340 0.000 0.000 0.279 115 R C -1.149 175.186 176.300 0.058 0.000 0.977 115 R CA -1.157 54.971 56.100 0.048 0.000 0.906 115 R CB 2.196 32.483 30.300 -0.022 0.000 1.197 115 R HN 0.858 nan 8.270 nan 0.000 0.463 116 E N 0.571 120.774 120.200 0.006 0.000 2.708 116 E HA -0.088 4.262 4.350 0.000 0.000 0.260 116 E C 0.605 177.104 176.600 -0.168 0.000 0.937 116 E CA 1.677 58.030 56.400 -0.077 0.000 0.953 116 E CB 0.170 29.843 29.700 -0.045 0.000 0.915 116 E HN 0.808 nan 8.360 nan 0.000 0.487 117 G N 3.674 112.243 108.800 -0.385 0.000 2.143 117 G HA2 -0.238 3.722 3.960 0.000 0.000 0.249 117 G HA3 -0.238 3.722 3.960 0.000 0.000 0.249 117 G C -0.199 174.522 174.900 -0.299 0.000 0.981 117 G CA 0.160 45.011 45.100 -0.415 0.000 0.665 117 G HN 0.641 nan 8.290 nan 0.000 0.528 118 D N 0.096 120.316 120.400 -0.300 0.000 2.341 118 D HA 0.494 5.134 4.640 0.000 0.000 0.245 118 D C 0.640 176.869 176.300 -0.117 0.000 1.106 118 D CA -0.074 53.846 54.000 -0.134 0.000 0.905 118 D CB 0.747 41.519 40.800 -0.046 0.000 1.202 118 D HN 0.058 nan 8.370 nan 0.000 0.426 119 I N 3.216 123.797 120.570 0.019 0.000 2.362 119 I HA 0.310 4.480 4.170 0.000 0.000 0.289 119 I C -0.027 176.075 176.117 -0.025 0.000 0.994 119 I CA -0.432 60.915 61.300 0.077 0.000 1.158 119 I CB 1.056 39.136 38.000 0.134 0.000 1.315 119 I HN 0.193 nan 8.210 nan 0.000 0.451 120 I N 5.431 125.936 120.570 -0.108 0.000 2.404 120 I HA 0.468 4.638 4.170 0.000 0.000 0.293 120 I C 0.281 176.270 176.117 -0.214 0.000 0.992 120 I CA -0.724 60.431 61.300 -0.242 0.000 1.149 120 I CB 2.035 39.732 38.000 -0.505 0.000 1.315 120 I HN 0.559 nan 8.210 nan 0.000 0.446 121 A N 6.821 129.550 122.820 -0.153 0.000 2.249 121 A HA 0.650 4.970 4.320 0.000 0.000 0.314 121 A C -0.509 176.991 177.584 -0.141 0.000 1.290 121 A CA -0.424 51.550 52.037 -0.105 0.000 0.893 121 A CB 0.644 19.633 19.000 -0.019 0.000 1.165 121 A HN 0.472 nan 8.150 nan 0.000 0.530 122 V N 5.773 125.560 119.914 -0.212 0.000 2.313 122 V HA 0.283 4.404 4.120 0.000 0.000 0.278 122 V C -2.310 173.727 176.094 -0.096 0.000 1.017 122 V CA -1.587 60.576 62.300 -0.229 0.000 0.823 122 V CB 1.009 32.550 31.823 -0.469 0.000 1.010 122 V HN 0.731 nan 8.190 nan 0.000 0.443 123 P HA 0.148 nan 4.420 nan 0.000 0.271 123 P C 0.254 177.567 177.300 0.021 0.000 1.233 123 P CA -0.085 63.047 63.100 0.054 0.000 0.789 123 P CB 0.273 32.059 31.700 0.143 0.000 0.951 124 T N 1.295 115.883 114.554 0.057 0.000 2.908 124 T HA 0.290 4.640 4.350 0.000 0.000 0.301 124 T C 1.422 176.138 174.700 0.025 0.000 1.019 124 T CA 1.377 63.507 62.100 0.051 0.000 1.152 124 T CB -0.632 68.277 68.868 0.068 0.000 0.966 124 T HN 0.834 nan 8.240 nan 0.000 0.540 125 G N 2.867 111.689 108.800 0.037 0.000 2.184 125 G HA2 -0.219 3.741 3.960 0.000 0.000 0.264 125 G HA3 -0.219 3.741 3.960 0.000 0.000 0.264 125 G C 0.242 175.069 174.900 -0.121 0.000 0.975 125 G CA -0.462 44.625 45.100 -0.021 0.000 0.642 125 G HN 0.662 nan 8.290 nan 0.000 0.536 126 I N 1.732 122.239 120.570 -0.106 0.000 2.396 126 I HA 0.257 4.427 4.170 0.000 0.000 0.289 126 I C 1.290 177.336 176.117 -0.119 0.000 1.056 126 I CA -0.686 60.483 61.300 -0.218 0.000 1.365 126 I CB 0.995 38.765 38.000 -0.383 0.000 1.407 126 I HN -0.104 nan 8.210 nan 0.000 0.509 127 V N 8.210 128.069 119.914 -0.091 0.000 2.655 127 V HA 0.066 4.186 4.120 0.000 0.000 0.300 127 V C -0.160 175.975 176.094 0.069 0.000 1.044 127 V CA 0.250 62.577 62.300 0.045 0.000 1.095 127 V CB 0.732 32.618 31.823 0.106 0.000 0.952 127 V HN 0.555 nan 8.190 nan 0.000 0.485 128 F N 6.353 126.211 119.950 -0.154 0.000 2.591 128 F HA 0.793 5.320 4.527 0.000 0.000 0.309 128 F C -1.298 174.507 175.800 0.009 0.000 1.098 128 F CA -0.965 56.931 58.000 -0.174 0.000 0.937 128 F CB 1.614 40.413 39.000 -0.335 0.000 1.250 128 F HN 0.635 nan 8.300 nan 0.000 0.447 129 W N 5.863 126.712 121.300 -0.752 0.000 3.167 129 W HA 0.717 5.377 4.660 0.000 0.000 0.324 129 W C -2.398 173.816 176.519 -0.508 0.000 1.230 129 W CA -1.369 55.698 57.345 -0.463 0.000 1.184 129 W CB 1.511 30.902 29.460 -0.115 0.000 1.414 129 W HN 0.587 nan 8.180 nan 0.000 0.551 130 M N 2.791 122.449 119.600 0.097 0.000 2.393 130 M HA 0.342 4.822 4.480 0.000 0.000 0.299 130 M C -2.017 174.615 176.300 0.552 0.000 1.103 130 M CA -0.786 54.640 55.300 0.210 0.000 0.910 130 M CB 3.435 36.096 32.600 0.102 0.000 1.659 130 M HN 0.456 nan 8.290 nan 0.000 0.445 131 Y N 2.751 123.344 120.300 0.489 0.000 2.391 131 Y HA 0.471 5.021 4.550 0.000 0.000 0.341 131 Y C -1.100 175.013 175.900 0.355 0.000 0.965 131 Y CA -1.159 57.188 58.100 0.413 0.000 1.067 131 Y CB 1.248 39.970 38.460 0.438 0.000 1.199 131 Y HN 0.645 nan 8.280 nan 0.000 0.450 132 N N 4.676 123.215 118.700 -0.269 0.000 2.527 132 N HA 0.143 4.883 4.740 0.000 0.000 0.236 132 N C -0.590 174.454 175.510 -0.776 0.000 0.999 132 N CA -0.429 52.415 53.050 -0.343 0.000 0.935 132 N CB 0.506 38.951 38.487 -0.071 0.000 1.132 132 N HN 0.719 nan 8.380 nan 0.000 0.511 133 D N 1.696 121.692 120.400 -0.674 0.000 2.460 133 D HA 0.071 4.711 4.640 0.000 0.000 0.229 133 D C -0.242 175.974 176.300 -0.139 0.000 1.170 133 D CA 0.145 53.902 54.000 -0.405 0.000 0.827 133 D CB 0.183 40.970 40.800 -0.021 0.000 0.973 133 D HN 0.496 nan 8.370 nan 0.000 0.496 134 Q N -0.504 119.210 119.800 -0.144 0.000 2.587 134 Q HA 0.273 4.613 4.340 0.000 0.000 0.293 134 Q C -0.335 175.636 176.000 -0.048 0.000 1.083 134 Q CA -0.849 54.909 55.803 -0.075 0.000 0.792 134 Q CB 1.462 30.150 28.738 -0.083 0.000 1.484 134 Q HN -0.213 nan 8.270 nan 0.000 0.446 135 D N 0.158 120.542 120.400 -0.026 0.000 2.305 135 D HA 0.013 4.653 4.640 0.000 0.000 0.206 135 D C -0.115 176.183 176.300 -0.003 0.000 0.974 135 D CA 0.814 54.809 54.000 -0.010 0.000 0.871 135 D CB 0.295 41.093 40.800 -0.003 0.000 0.947 135 D HN 0.278 nan 8.370 nan 0.000 0.516 136 T N 2.890 117.441 114.554 -0.004 0.000 2.832 136 T HA 0.299 4.649 4.350 0.000 0.000 0.296 136 T C -2.466 172.246 174.700 0.020 0.000 0.968 136 T CA -1.384 60.722 62.100 0.010 0.000 1.107 136 T CB 1.684 70.557 68.868 0.009 0.000 0.916 136 T HN -0.115 nan 8.240 nan 0.000 0.517 137 P HA 0.156 nan 4.420 nan 0.000 0.268 137 P C -0.668 176.671 177.300 0.065 0.000 1.205 137 P CA -0.359 62.768 63.100 0.045 0.000 0.771 137 P CB 0.405 32.133 31.700 0.045 0.000 0.858 138 V N 5.209 125.175 119.914 0.086 0.000 2.465 138 V HA 0.270 4.390 4.120 0.000 0.000 0.279 138 V C 0.529 176.676 176.094 0.088 0.000 1.045 138 V CA -0.135 62.237 62.300 0.120 0.000 0.938 138 V CB 0.616 32.561 31.823 0.203 0.000 0.986 138 V HN 0.376 nan 8.190 nan 0.000 0.467 139 I N 4.513 125.129 120.570 0.077 0.000 2.382 139 I HA 0.652 4.822 4.170 0.000 0.000 0.285 139 I C 0.116 176.259 176.117 0.044 0.000 1.007 139 I CA -0.373 60.974 61.300 0.079 0.000 1.142 139 I CB 1.623 39.695 38.000 0.120 0.000 1.289 139 I HN 0.656 nan 8.210 nan 0.000 0.453 140 A N 6.260 129.096 122.820 0.027 0.000 2.304 140 A HA 0.674 4.994 4.320 0.000 0.000 0.314 140 A C -0.942 176.662 177.584 0.033 0.000 1.187 140 A CA -0.586 51.443 52.037 -0.014 0.000 0.810 140 A CB 1.679 20.635 19.000 -0.073 0.000 1.183 140 A HN 0.497 nan 8.150 nan 0.000 0.487 141 V N 3.150 123.100 119.914 0.061 0.000 2.370 141 V HA 0.679 4.799 4.120 0.000 0.000 0.283 141 V C -0.330 175.740 176.094 -0.040 0.000 1.023 141 V CA -0.110 62.185 62.300 -0.008 0.000 0.857 141 V CB 1.495 33.206 31.823 -0.186 0.000 0.985 141 V HN 0.841 nan 8.190 nan 0.000 0.443 142 S N 7.369 122.981 115.700 -0.147 0.000 2.449 142 S HA 0.613 5.084 4.470 0.000 0.000 0.310 142 S C -0.622 173.726 174.600 -0.421 0.000 1.096 142 S CA -0.408 57.659 58.200 -0.221 0.000 1.095 142 S CB 1.473 64.631 63.200 -0.070 0.000 1.007 142 S HN 0.830 nan 8.310 nan 0.000 0.474 143 L N 3.664 124.498 121.223 -0.648 0.000 2.272 143 L HA 0.496 4.836 4.340 0.000 0.000 0.289 143 L C -0.435 176.256 176.870 -0.299 0.000 1.032 143 L CA 0.137 54.608 54.840 -0.614 0.000 0.810 143 L CB 1.112 42.598 42.059 -0.955 0.000 1.205 143 L HN 0.547 nan 8.230 nan 0.000 0.422 144 T N 2.901 117.328 114.554 -0.212 0.000 2.753 144 T HA 0.138 4.488 4.350 0.000 0.000 0.297 144 T C -0.389 174.235 174.700 -0.126 0.000 0.981 144 T CA -0.221 61.796 62.100 -0.138 0.000 0.956 144 T CB 0.634 69.422 68.868 -0.132 0.000 0.936 144 T HN 0.467 nan 8.240 nan 0.000 0.463 145 D N 3.569 123.920 120.400 -0.081 0.000 2.608 145 D HA 0.178 4.818 4.640 0.000 0.000 0.224 145 D C 1.237 177.512 176.300 -0.042 0.000 1.123 145 D CA -0.426 53.544 54.000 -0.051 0.000 1.030 145 D CB -0.332 40.455 40.800 -0.022 0.000 1.093 145 D HN 0.506 nan 8.370 nan 0.000 0.497 146 I N 1.623 122.154 120.570 -0.065 0.000 2.248 146 I HA -0.314 3.856 4.170 0.000 0.000 0.248 146 I C 2.400 178.500 176.117 -0.027 0.000 1.107 146 I CA 1.075 62.340 61.300 -0.058 0.000 1.373 146 I CB -0.106 37.840 38.000 -0.088 0.000 1.055 146 I HN 0.348 nan 8.210 nan 0.000 0.418 147 R N 0.619 121.107 120.500 -0.021 0.000 2.280 147 R HA 0.044 4.384 4.340 0.000 0.000 0.207 147 R C 1.305 177.604 176.300 -0.002 0.000 1.043 147 R CA 0.332 56.427 56.100 -0.009 0.000 1.006 147 R CB -0.554 29.741 30.300 -0.007 0.000 0.885 147 R HN 0.144 nan 8.270 nan 0.000 0.467 148 S N 1.225 116.926 115.700 0.001 0.000 2.561 148 S HA -0.084 4.386 4.470 0.000 0.000 0.294 148 S C 1.273 175.880 174.600 0.011 0.000 1.294 148 S CA 0.182 58.388 58.200 0.010 0.000 1.055 148 S CB 0.779 63.990 63.200 0.018 0.000 0.819 148 S HN 0.563 nan 8.310 nan 0.000 0.503 149 S N 3.762 119.467 115.700 0.010 0.000 2.515 149 S HA -0.017 4.453 4.470 0.000 0.000 0.231 149 S C 1.191 175.800 174.600 0.014 0.000 0.987 149 S CA 0.504 58.708 58.200 0.007 0.000 0.936 149 S CB -0.331 62.867 63.200 -0.004 0.000 0.766 149 S HN 0.778 nan 8.310 nan 0.000 0.528 150 N N 2.419 121.134 118.700 0.025 0.000 2.463 150 N HA 0.050 4.790 4.740 0.000 0.000 0.181 150 N C 0.085 175.618 175.510 0.039 0.000 1.078 150 N CA 0.338 53.411 53.050 0.038 0.000 0.902 150 N CB -0.560 37.964 38.487 0.062 0.000 0.970 150 N HN 0.550 nan 8.380 nan 0.000 0.451 151 N N 1.692 120.413 118.700 0.034 0.000 2.415 151 N HA 0.050 4.790 4.740 0.000 0.000 0.246 151 N C 0.175 175.705 175.510 0.033 0.000 1.078 151 N CA 0.176 53.248 53.050 0.037 0.000 0.942 151 N CB 0.441 38.946 38.487 0.029 0.000 1.140 151 N HN 0.060 nan 8.380 nan 0.000 0.501 152 Q N 2.780 122.603 119.800 0.038 0.000 2.247 152 Q HA 0.194 4.534 4.340 0.000 0.000 0.204 152 Q C 0.616 176.640 176.000 0.041 0.000 0.872 152 Q CA -0.047 55.776 55.803 0.034 0.000 0.951 152 Q CB 0.722 29.478 28.738 0.030 0.000 1.099 152 Q HN 0.608 nan 8.270 nan 0.000 0.501 153 L N 0.488 121.743 121.223 0.053 0.000 2.467 153 L HA 0.072 4.412 4.340 0.000 0.000 0.193 153 L C 0.636 177.533 176.870 0.044 0.000 1.324 153 L CA 0.376 55.252 54.840 0.060 0.000 2.976 153 L CB -0.140 41.973 42.059 0.090 0.000 2.863 153 L HN 0.200 nan 8.230 nan 0.000 1.094 154 D N -2.719 117.706 120.400 0.042 0.000 2.846 154 D HA 0.160 4.800 4.640 0.000 0.000 0.273 154 D C -0.040 176.268 176.300 0.013 0.000 1.145 154 D CA -0.549 53.467 54.000 0.027 0.000 1.091 154 D CB 0.534 41.351 40.800 0.029 0.000 1.364 154 D HN -0.016 nan 8.370 nan 0.000 0.613 155 Q N -1.167 118.636 119.800 0.004 0.000 2.320 155 Q HA 0.300 4.640 4.340 0.000 0.000 0.201 155 Q C -0.393 175.585 176.000 -0.037 0.000 0.910 155 Q CA 0.080 55.874 55.803 -0.015 0.000 0.946 155 Q CB 0.056 28.789 28.738 -0.009 0.000 1.062 155 Q HN 0.331 nan 8.270 nan 0.000 0.503 156 M N 2.564 122.150 119.600 -0.024 0.000 2.146 156 M HA 0.244 4.724 4.480 0.000 0.000 0.352 156 M C -2.291 173.951 176.300 -0.097 0.000 1.343 156 M CA -2.554 52.719 55.300 -0.045 0.000 1.115 156 M CB 0.713 33.318 32.600 0.008 0.000 1.657 156 M HN -0.085 nan 8.290 nan 0.000 0.471 157 P HA 0.244 nan 4.420 nan 0.000 0.271 157 P C -1.007 176.182 177.300 -0.185 0.000 1.220 157 P CA 0.044 62.924 63.100 -0.366 0.000 0.768 157 P CB 0.648 31.772 31.700 -0.961 0.000 0.848 158 R N 2.452 122.935 120.500 -0.029 0.000 2.744 158 R HA 0.600 4.941 4.340 0.000 0.000 0.279 158 R C 0.012 176.359 176.300 0.079 0.000 0.977 158 R CA -0.802 55.303 56.100 0.009 0.000 0.906 158 R CB 2.677 32.918 30.300 -0.098 0.000 1.197 158 R HN 0.414 nan 8.270 nan 0.000 0.463 159 R N 1.753 122.239 120.500 -0.025 0.000 2.561 159 R HA 0.389 4.729 4.340 0.000 0.000 0.297 159 R C -1.298 174.802 176.300 -0.334 0.000 0.969 159 R CA -0.599 55.469 56.100 -0.054 0.000 0.879 159 R CB 1.407 31.675 30.300 -0.054 0.000 1.178 159 R HN 0.349 nan 8.270 nan 0.000 0.445 160 F N 3.135 122.845 119.950 -0.401 0.000 2.361 160 F HA 0.340 4.867 4.527 0.000 0.000 0.364 160 F C -0.299 175.214 175.800 -0.479 0.000 1.120 160 F CA -0.675 57.005 58.000 -0.533 0.000 1.102 160 F CB 0.662 38.960 39.000 -1.170 0.000 1.183 160 F HN 0.342 nan 8.300 nan 0.000 0.476 161 Y N 3.475 123.790 120.300 0.025 0.000 2.320 161 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 161 Y C 1.229 177.201 175.900 0.120 0.000 1.055 161 Y CA -0.515 57.652 58.100 0.112 0.000 1.143 161 Y CB 1.178 39.657 38.460 0.032 0.000 1.193 161 Y HN 0.539 nan 8.280 nan 0.000 0.477 162 L N 2.256 123.679 121.223 0.333 0.000 2.201 162 L HA 0.005 4.345 4.340 0.000 0.000 0.212 162 L C 0.963 178.057 176.870 0.374 0.000 1.105 162 L CA 0.950 55.988 54.840 0.330 0.000 0.775 162 L CB -0.305 41.982 42.059 0.380 0.000 0.913 162 L HN 0.700 nan 8.230 nan 0.000 0.440 163 A N -1.471 121.529 122.820 0.302 0.000 2.564 163 A HA 0.714 5.034 4.320 0.000 0.000 0.288 163 A C 0.005 177.639 177.584 0.082 0.000 1.164 163 A CA 0.084 52.243 52.037 0.204 0.000 0.712 163 A CB 1.089 20.192 19.000 0.172 0.000 1.303 163 A HN 0.241 nan 8.150 nan 0.000 0.418 164 G N -0.116 108.706 108.800 0.037 0.000 2.698 164 G HA2 0.031 3.991 3.960 0.000 0.000 0.225 164 G HA3 0.031 3.991 3.960 0.000 0.000 0.225 164 G C -0.329 174.512 174.900 -0.098 0.000 1.345 164 G CA 0.222 45.310 45.100 -0.019 0.000 0.871 164 G HN 1.525 nan 8.290 nan 0.000 0.540 165 N N 0.187 118.819 118.700 -0.113 0.000 2.547 165 N HA 0.203 4.943 4.740 0.000 0.000 0.285 165 N C -0.018 175.427 175.510 -0.109 0.000 1.600 165 N CA 0.475 53.458 53.050 -0.111 0.000 0.872 165 N CB 0.043 38.504 38.487 -0.044 0.000 1.412 165 N HN 0.958 nan 8.380 nan 0.000 0.489 166 H N -1.538 117.458 119.070 -0.123 0.000 2.567 166 H HA 0.551 5.107 4.556 0.000 0.000 0.345 166 H C -0.269 174.953 175.328 -0.176 0.000 1.169 166 H CA -0.654 55.296 56.048 -0.164 0.000 1.227 166 H CB 0.856 30.481 29.762 -0.227 0.000 1.607 166 H HN -0.123 nan 8.280 nan 0.000 0.534 167 E N 1.066 121.268 120.200 0.004 0.000 2.354 167 E HA -0.010 4.340 4.350 0.000 0.000 0.269 167 E C -0.068 176.556 176.600 0.040 0.000 1.036 167 E CA -0.756 55.623 56.400 -0.034 0.000 0.876 167 E CB 0.947 30.610 29.700 -0.063 0.000 1.009 167 E HN 0.597 nan 8.360 nan 0.000 0.416 168 Q N 2.761 122.572 119.800 0.018 0.000 2.332 168 Q HA -0.059 4.281 4.340 0.000 0.000 0.263 168 Q C -0.051 175.923 176.000 -0.044 0.000 0.979 168 Q CA 0.138 55.997 55.803 0.093 0.000 0.885 168 Q CB 0.857 29.705 28.738 0.182 0.000 1.218 168 Q HN 0.476 nan 8.270 nan 0.000 0.405 169 E N 2.855 122.961 120.200 -0.156 0.000 2.233 169 E HA -0.183 4.167 4.350 0.000 0.000 0.199 169 E C 0.601 177.009 176.600 -0.320 0.000 1.004 169 E CA 1.699 57.892 56.400 -0.345 0.000 0.819 169 E CB -0.251 29.102 29.700 -0.577 0.000 0.738 169 E HN 0.597 nan 8.360 nan 0.000 0.478 170 F N -0.204 119.780 119.950 0.056 0.000 2.727 170 F HA 0.196 4.723 4.527 0.000 0.000 0.302 170 F C 1.635 177.474 175.800 0.064 0.000 1.097 170 F CA -0.304 57.794 58.000 0.164 0.000 1.330 170 F CB -0.005 39.065 39.000 0.116 0.000 1.084 170 F HN 0.031 nan 8.300 nan 0.000 0.578 171 L N 1.030 122.294 121.223 0.068 0.000 1.994 171 L HA -0.249 4.091 4.340 0.000 0.000 0.208 171 L C 2.305 179.119 176.870 -0.094 0.000 1.071 171 L CA 2.169 56.998 54.840 -0.019 0.000 0.745 171 L CB -0.963 41.057 42.059 -0.065 0.000 0.892 171 L HN 0.336 nan 8.230 nan 0.000 0.431 172 Q N -1.376 118.285 119.800 -0.231 0.000 2.344 172 Q HA -0.272 4.069 4.340 0.000 0.000 0.212 172 Q C 1.422 177.198 176.000 -0.373 0.000 0.991 172 Q CA 2.119 57.703 55.803 -0.365 0.000 0.897 172 Q CB -0.747 27.660 28.738 -0.552 0.000 0.915 172 Q HN 0.550 nan 8.270 nan 0.000 0.438 173 Y N 0.944 121.220 120.300 -0.040 0.000 2.466 173 Y HA 0.232 4.782 4.550 0.000 0.000 0.272 173 Y C 0.803 176.628 175.900 -0.125 0.000 1.169 173 Y CA -0.297 57.770 58.100 -0.055 0.000 1.285 173 Y CB 0.198 38.685 38.460 0.044 0.000 1.078 173 Y HN 0.136 nan 8.280 nan 0.000 0.523 174 Q N -0.501 119.277 119.800 -0.037 0.000 2.222 174 Q HA 0.271 4.611 4.340 0.000 0.000 0.211 174 Q C -0.269 175.568 176.000 -0.271 0.000 1.013 174 Q CA -0.344 55.429 55.803 -0.050 0.000 0.993 174 Q CB 0.936 29.671 28.738 -0.005 0.000 1.151 174 Q HN 0.318 nan 8.270 nan 0.000 0.544 188 N N -1.063 117.602 118.700 -0.059 0.000 2.129 188 N HA 0.108 4.848 4.740 0.000 0.000 0.222 188 N C 0.566 176.032 175.510 -0.072 0.000 1.303 188 N CA -0.297 52.699 53.050 -0.089 0.000 0.897 188 N CB 0.618 39.016 38.487 -0.148 0.000 1.093 188 N HN 0.689 nan 8.380 nan 0.000 0.501 189 N N 1.308 119.991 118.700 -0.028 0.000 2.408 189 N HA 0.090 4.830 4.740 0.000 0.000 0.260 189 N C 0.726 176.281 175.510 0.074 0.000 1.242 189 N CA -0.357 52.724 53.050 0.051 0.000 0.959 189 N CB 1.182 39.745 38.487 0.126 0.000 1.201 189 N HN -0.117 nan 8.380 nan 0.000 0.511 190 I N -2.577 118.033 120.570 0.067 0.000 2.493 190 I HA -0.051 4.119 4.170 0.000 0.000 0.254 190 I C 1.513 177.697 176.117 0.112 0.000 1.160 190 I CA 0.897 62.219 61.300 0.038 0.000 1.445 190 I CB -0.772 37.264 38.000 0.058 0.000 1.086 190 I HN 0.411 nan 8.210 nan 0.000 0.433 191 F N 1.828 121.977 119.950 0.332 0.000 2.259 191 F HA -0.096 4.431 4.527 0.000 0.000 0.298 191 F C 2.796 178.784 175.800 0.313 0.000 1.088 191 F CA 1.315 59.567 58.000 0.421 0.000 1.358 191 F CB -1.015 38.141 39.000 0.261 0.000 1.040 191 F HN 0.241 nan 8.300 nan 0.000 0.505 192 S N -0.447 115.428 115.700 0.291 0.000 2.474 192 S HA -0.050 4.420 4.470 0.000 0.000 0.235 192 S C 2.260 176.893 174.600 0.056 0.000 0.997 192 S CA 0.928 59.219 58.200 0.151 0.000 0.949 192 S CB -1.063 62.182 63.200 0.075 0.000 0.766 192 S HN 0.331 nan 8.310 nan 0.000 0.517 193 G N 0.019 108.788 108.800 -0.051 0.000 2.572 193 G HA2 0.222 4.182 3.960 0.000 0.000 0.216 193 G HA3 0.222 4.182 3.960 0.000 0.000 0.216 193 G C 0.152 174.852 174.900 -0.333 0.000 1.133 193 G CA -0.150 44.794 45.100 -0.261 0.000 0.791 193 G HN 0.492 nan 8.290 nan 0.000 0.538 194 F N 0.228 120.225 119.950 0.078 0.000 2.399 194 F HA 0.461 4.988 4.527 0.000 0.000 0.328 194 F C 0.861 176.661 175.800 -0.000 0.000 1.084 194 F CA -1.109 56.920 58.000 0.050 0.000 1.053 194 F CB 1.135 40.247 39.000 0.186 0.000 1.209 194 F HN -0.273 nan 8.300 nan 0.000 0.502 195 K N 1.380 121.808 120.400 0.048 0.000 2.485 195 K HA 0.013 4.333 4.320 0.000 0.000 0.277 195 K C 1.219 177.901 176.600 0.135 0.000 0.990 195 K CA 0.142 56.416 56.287 -0.021 0.000 0.994 195 K CB 0.561 32.902 32.500 -0.265 0.000 0.906 195 K HN 0.641 nan 8.250 nan 0.000 0.488 196 R N 1.549 122.116 120.500 0.112 0.000 2.096 196 R HA -0.146 4.194 4.340 0.000 0.000 0.235 196 R C 1.314 177.713 176.300 0.164 0.000 1.127 196 R CA 1.298 57.478 56.100 0.133 0.000 0.968 196 R CB -0.006 30.345 30.300 0.085 0.000 0.861 196 R HN 0.665 nan 8.270 nan 0.000 0.440 197 D N -0.043 120.458 120.400 0.169 0.000 2.117 197 D HA -0.140 4.500 4.640 0.000 0.000 0.197 197 D C 1.707 178.188 176.300 0.302 0.000 0.987 197 D CA 1.062 55.182 54.000 0.201 0.000 0.829 197 D CB -0.025 40.886 40.800 0.186 0.000 0.961 197 D HN 0.023 nan 8.370 nan 0.000 0.460 198 F N 0.809 120.808 119.950 0.082 0.000 2.065 198 F HA -0.189 4.338 4.527 0.000 0.000 0.298 198 F C 2.320 178.152 175.800 0.052 0.000 1.112 198 F CA 0.623 58.660 58.000 0.061 0.000 1.212 198 F CB -0.842 38.213 39.000 0.093 0.000 0.975 198 F HN -0.018 nan 8.300 nan 0.000 0.476 199 L N 0.004 121.424 121.223 0.328 0.000 2.083 199 L HA -0.180 4.160 4.340 0.000 0.000 0.209 199 L C 2.256 179.283 176.870 0.261 0.000 1.083 199 L CA 1.492 56.513 54.840 0.302 0.000 0.752 199 L CB -1.217 41.030 42.059 0.312 0.000 0.899 199 L HN 0.217 nan 8.230 nan 0.000 0.433 200 E N -0.571 119.739 120.200 0.182 0.000 2.051 200 E HA -0.209 4.141 4.350 0.000 0.000 0.192 200 E C 1.657 178.317 176.600 0.099 0.000 0.991 200 E CA 1.344 57.821 56.400 0.128 0.000 0.799 200 E CB -0.070 29.689 29.700 0.099 0.000 0.748 200 E HN 0.554 nan 8.360 nan 0.000 0.449 201 D N 0.422 120.863 120.400 0.069 0.000 2.149 201 D HA -0.084 4.556 4.640 0.000 0.000 0.201 201 D C 1.886 178.163 176.300 -0.038 0.000 0.972 201 D CA 1.038 55.042 54.000 0.007 0.000 0.835 201 D CB -0.105 40.677 40.800 -0.030 0.000 0.966 201 D HN 0.122 nan 8.370 nan 0.000 0.476 202 A N 0.279 123.057 122.820 -0.070 0.000 1.930 202 A HA -0.089 4.231 4.320 0.000 0.000 0.217 202 A C 1.813 179.234 177.584 -0.271 0.000 1.175 202 A CA 0.898 52.807 52.037 -0.214 0.000 0.627 202 A CB -0.648 18.167 19.000 -0.309 0.000 0.815 202 A HN 0.110 nan 8.150 nan 0.000 0.443 203 F N -1.367 118.552 119.950 -0.050 0.000 2.619 203 F HA 0.167 4.694 4.527 0.000 0.000 0.293 203 F C 0.962 176.735 175.800 -0.046 0.000 1.119 203 F CA 0.456 58.420 58.000 -0.058 0.000 1.445 203 F CB -0.200 38.747 39.000 -0.089 0.000 1.119 203 F HN 0.327 nan 8.300 nan 0.000 0.573 204 N N 0.514 119.287 118.700 0.120 0.000 2.727 204 N HA -0.165 4.575 4.740 0.000 0.000 0.251 204 N C -0.998 174.554 175.510 0.069 0.000 1.040 204 N CA 0.764 53.855 53.050 0.067 0.000 0.712 204 N CB -0.968 37.538 38.487 0.033 0.000 0.912 204 N HN 0.172 nan 8.380 nan 0.000 0.545 205 V N -2.112 117.847 119.914 0.074 0.000 3.181 205 V HA 0.759 4.879 4.120 0.000 0.000 0.308 205 V C 0.266 176.375 176.094 0.025 0.000 1.214 205 V CA -0.797 61.522 62.300 0.032 0.000 1.053 205 V CB 1.777 33.594 31.823 -0.010 0.000 1.069 205 V HN 0.462 nan 8.190 nan 0.000 0.441 206 N N 0.532 119.241 118.700 0.016 0.000 2.467 206 N HA 0.299 5.039 4.740 0.000 0.000 0.262 206 N C 0.699 176.226 175.510 0.028 0.000 1.234 206 N CA -0.285 52.783 53.050 0.031 0.000 0.952 206 N CB 0.667 39.181 38.487 0.045 0.000 1.158 206 N HN 0.807 nan 8.380 nan 0.000 0.463 207 R N -0.300 120.227 120.500 0.044 0.000 2.154 207 R HA -0.261 4.079 4.340 0.000 0.000 0.248 207 R C 1.867 178.197 176.300 0.048 0.000 1.155 207 R CA 1.791 57.917 56.100 0.044 0.000 0.979 207 R CB -0.934 29.397 30.300 0.051 0.000 0.869 207 R HN 0.863 nan 8.270 nan 0.000 0.452 208 H N -0.341 118.714 119.070 -0.025 0.000 2.299 208 H HA -0.063 4.493 4.556 0.000 0.000 0.302 208 H C 1.955 177.249 175.328 -0.057 0.000 1.078 208 H CA 2.006 58.033 56.048 -0.035 0.000 1.323 208 H CB -0.034 29.708 29.762 -0.033 0.000 1.381 208 H HN 0.242 nan 8.280 nan 0.000 0.498 209 I N 0.700 121.127 120.570 -0.238 0.000 2.208 209 I HA -0.269 3.901 4.170 0.000 0.000 0.245 209 I C 2.739 178.675 176.117 -0.300 0.000 1.097 209 I CA 1.032 62.141 61.300 -0.318 0.000 1.363 209 I CB -0.285 37.596 38.000 -0.200 0.000 1.051 209 I HN 0.125 nan 8.210 nan 0.000 0.413 210 V N 0.831 120.627 119.914 -0.197 0.000 2.332 210 V HA -0.311 3.809 4.120 0.000 0.000 0.248 210 V C 2.102 178.116 176.094 -0.132 0.000 1.055 210 V CA 2.055 64.259 62.300 -0.160 0.000 1.038 210 V CB -0.674 31.124 31.823 -0.042 0.000 0.651 210 V HN 0.403 nan 8.190 nan 0.000 0.450 211 D N -0.413 119.916 120.400 -0.118 0.000 2.097 211 D HA -0.133 4.507 4.640 0.000 0.000 0.195 211 D C 2.443 178.665 176.300 -0.130 0.000 0.989 211 D CA 0.941 54.888 54.000 -0.088 0.000 0.827 211 D CB -0.289 40.480 40.800 -0.051 0.000 0.966 211 D HN 0.186 nan 8.370 nan 0.000 0.456 212 R N 0.213 120.569 120.500 -0.239 0.000 2.094 212 R HA -0.126 4.214 4.340 0.000 0.000 0.239 212 R C 2.324 178.520 176.300 -0.175 0.000 1.137 212 R CA 0.431 56.396 56.100 -0.226 0.000 0.943 212 R CB -1.207 28.898 30.300 -0.325 0.000 0.850 212 R HN 0.230 nan 8.270 nan 0.000 0.433 213 L N 1.732 122.812 121.223 -0.239 0.000 2.021 213 L HA -0.219 4.121 4.340 0.000 0.000 0.215 213 L C 1.888 178.723 176.870 -0.059 0.000 1.074 213 L CA 1.876 56.554 54.840 -0.268 0.000 0.760 213 L CB -0.484 41.279 42.059 -0.493 0.000 0.889 213 L HN 0.264 nan 8.230 nan 0.000 0.433 214 Q N -0.947 118.847 119.800 -0.010 0.000 2.365 214 Q HA 0.186 4.526 4.340 0.000 0.000 0.203 214 Q C 1.069 177.094 176.000 0.042 0.000 0.929 214 Q CA 0.481 56.334 55.803 0.083 0.000 0.948 214 Q CB 0.016 28.807 28.738 0.088 0.000 1.043 214 Q HN 0.641 nan 8.270 nan 0.000 0.505 215 G N 1.829 110.631 108.800 0.004 0.000 2.249 215 G HA2 -0.348 3.612 3.960 0.000 0.000 0.273 215 G HA3 -0.348 3.612 3.960 0.000 0.000 0.273 215 G C 0.731 175.625 174.900 -0.010 0.000 1.036 215 G CA 0.593 45.689 45.100 -0.007 0.000 0.824 215 G HN 0.368 nan 8.290 nan 0.000 0.504 216 R N -0.302 120.191 120.500 -0.012 0.000 2.070 216 R HA -0.059 4.281 4.340 0.000 0.000 0.233 216 R C 1.375 177.672 176.300 -0.006 0.000 1.137 216 R CA 1.401 57.497 56.100 -0.006 0.000 0.945 216 R CB -0.280 30.018 30.300 -0.003 0.000 0.845 216 R HN 0.353 nan 8.270 nan 0.000 0.430 217 N N 1.378 120.074 118.700 -0.007 0.000 2.416 217 N HA -0.009 4.731 4.740 0.000 0.000 0.215 217 N C -0.581 174.927 175.510 -0.004 0.000 1.208 217 N CA 0.377 53.427 53.050 -0.000 0.000 0.834 217 N CB 0.301 38.794 38.487 0.010 0.000 1.072 217 N HN 0.374 nan 8.380 nan 0.000 0.472 218 E N 0.894 121.090 120.200 -0.007 0.000 2.317 218 E HA 0.158 4.508 4.350 0.000 0.000 0.270 218 E C -1.485 175.111 176.600 -0.007 0.000 0.885 218 E CA -0.790 55.607 56.400 -0.006 0.000 0.760 218 E CB 1.766 31.464 29.700 -0.005 0.000 1.227 218 E HN 0.180 nan 8.360 nan 0.000 0.434 219 D N 2.494 122.891 120.400 -0.005 0.000 2.374 219 D HA 0.057 4.697 4.640 0.000 0.000 0.239 219 D C 0.650 176.947 176.300 -0.005 0.000 0.991 219 D CA -0.405 53.590 54.000 -0.009 0.000 0.960 219 D CB 1.745 42.539 40.800 -0.011 0.000 1.284 219 D HN 0.549 nan 8.370 nan 0.000 0.512 220 E N 0.556 120.750 120.200 -0.010 0.000 2.233 220 E HA -0.275 4.075 4.350 0.000 0.000 0.199 220 E C 1.241 177.834 176.600 -0.012 0.000 1.004 220 E CA 1.788 58.185 56.400 -0.004 0.000 0.819 220 E CB 0.015 29.702 29.700 -0.022 0.000 0.738 220 E HN 0.500 nan 8.360 nan 0.000 0.478 221 E N -0.171 120.016 120.200 -0.021 0.000 2.216 221 E HA -0.000 4.350 4.350 0.000 0.000 0.192 221 E C 1.638 178.216 176.600 -0.036 0.000 0.988 221 E CA 0.565 56.944 56.400 -0.034 0.000 0.834 221 E CB 0.005 29.687 29.700 -0.030 0.000 0.772 221 E HN 0.165 nan 8.360 nan 0.000 0.479 222 K N -0.148 120.242 120.400 -0.017 0.000 2.032 222 K HA -0.076 4.244 4.320 0.000 0.000 0.209 222 K C 0.979 177.558 176.600 -0.036 0.000 1.048 222 K CA 1.108 57.388 56.287 -0.013 0.000 0.927 222 K CB -0.311 32.193 32.500 0.007 0.000 0.712 222 K HN 0.257 nan 8.250 nan 0.000 0.441 223 G N -1.286 107.497 108.800 -0.028 0.000 2.693 223 G HA2 -0.298 3.662 3.960 0.000 0.000 0.226 223 G HA3 -0.298 3.662 3.960 0.000 0.000 0.226 223 G C 0.570 175.238 174.900 -0.387 0.000 1.354 223 G CA 0.170 45.132 45.100 -0.231 0.000 0.873 223 G HN 0.396 nan 8.290 nan 0.000 0.562 224 A N -0.774 121.508 122.820 -0.897 0.000 1.968 224 A HA 0.452 4.772 4.320 0.000 0.000 0.217 224 A C 1.363 178.867 177.584 -0.134 0.000 1.169 224 A CA 1.697 53.344 52.037 -0.650 0.000 0.638 224 A CB -0.159 18.387 19.000 -0.756 0.000 0.812 224 A HN 0.952 nan 8.150 nan 0.000 0.446 225 I N -0.279 120.221 120.570 -0.117 0.000 2.441 225 I HA 0.483 4.653 4.170 0.000 0.000 0.295 225 I C -1.055 175.068 176.117 0.011 0.000 0.994 225 I CA -0.655 60.647 61.300 0.004 0.000 1.144 225 I CB 2.034 40.044 38.000 0.017 0.000 1.314 225 I HN -0.109 nan 8.210 nan 0.000 0.445 226 V N 6.069 126.018 119.914 0.058 0.000 2.760 226 V HA 0.359 4.479 4.120 0.000 0.000 0.309 226 V C -0.302 175.834 176.094 0.071 0.000 1.077 226 V CA -0.877 61.453 62.300 0.049 0.000 0.910 226 V CB 2.550 34.401 31.823 0.047 0.000 1.008 226 V HN 0.562 nan 8.190 nan 0.000 0.424 227 K N 3.114 123.545 120.400 0.053 0.000 2.350 227 K HA 0.407 4.727 4.320 0.000 0.000 0.279 227 K C -0.756 175.885 176.600 0.067 0.000 1.027 227 K CA -0.031 56.295 56.287 0.065 0.000 0.969 227 K CB 1.506 34.032 32.500 0.043 0.000 0.954 227 K HN 0.419 nan 8.250 nan 0.000 0.474 228 V N 4.668 124.644 119.914 0.103 0.000 2.417 228 V HA 0.179 4.299 4.120 0.000 0.000 0.291 228 V C 1.292 177.426 176.094 0.066 0.000 1.024 228 V CA -0.552 61.794 62.300 0.076 0.000 0.861 228 V CB 1.640 33.527 31.823 0.106 0.000 0.985 228 V HN 0.705 nan 8.190 nan 0.000 0.436 229 K N 3.552 123.967 120.400 0.025 0.000 1.991 229 K HA 0.028 4.348 4.320 0.000 0.000 0.208 229 K C 1.841 178.454 176.600 0.023 0.000 1.038 229 K CA 1.287 57.587 56.287 0.021 0.000 0.943 229 K CB -0.207 32.296 32.500 0.005 0.000 0.736 229 K HN 0.830 nan 8.250 nan 0.000 0.440 230 G N 0.482 109.283 108.800 0.002 0.000 3.026 230 G HA2 0.299 4.259 3.960 0.000 0.000 0.208 230 G HA3 0.299 4.259 3.960 0.000 0.000 0.208 230 G C 0.435 175.342 174.900 0.012 0.000 1.169 230 G CA 0.403 45.504 45.100 0.001 0.000 0.788 230 G HN 0.566 nan 8.290 nan 0.000 0.533 231 G N -0.555 108.267 108.800 0.037 0.000 2.725 231 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 231 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 231 G C -0.629 174.218 174.900 -0.087 0.000 1.357 231 G CA -0.465 44.682 45.100 0.078 0.000 0.866 231 G HN 0.696 nan 8.290 nan 0.000 0.548 232 L N 0.174 121.289 121.223 -0.179 0.000 2.406 232 L HA 0.497 4.837 4.340 0.000 0.000 0.272 232 L C 0.246 176.981 176.870 -0.226 0.000 0.980 232 L CA -0.818 53.816 54.840 -0.343 0.000 0.831 232 L CB 2.281 43.892 42.059 -0.747 0.000 1.253 232 L HN 0.544 nan 8.230 nan 0.000 0.406 233 S N 4.104 119.696 115.700 -0.179 0.000 2.423 233 S HA 0.324 4.794 4.470 0.000 0.000 0.302 233 S C 0.969 175.463 174.600 -0.176 0.000 1.143 233 S CA -0.212 57.906 58.200 -0.136 0.000 1.080 233 S CB 0.096 63.240 63.200 -0.092 0.000 1.081 233 S HN 0.480 nan 8.310 nan 0.000 0.522 234 I N 2.181 122.624 120.570 -0.210 0.000 4.312 234 I HA 0.189 4.359 4.170 0.000 0.000 0.324 234 I C 0.986 177.019 176.117 -0.139 0.000 1.298 234 I CA 0.063 61.218 61.300 -0.241 0.000 1.231 234 I CB 0.093 37.852 38.000 -0.402 0.000 1.152 234 I HN 0.548 nan 8.210 nan 0.000 0.421 235 I N -1.079 119.424 120.570 -0.111 0.000 4.248 235 I HA 0.423 4.593 4.170 0.000 0.000 0.223 235 I C 1.136 177.271 176.117 0.029 0.000 1.538 235 I CA -0.651 60.641 61.300 -0.013 0.000 0.932 235 I CB 0.077 38.094 38.000 0.028 0.000 1.749 235 I HN 0.037 nan 8.210 nan 0.000 0.762 236 S N 0.676 116.400 115.700 0.041 0.000 2.592 236 S HA 0.325 4.795 4.470 0.000 0.000 0.256 236 S C -2.201 172.412 174.600 0.022 0.000 1.369 236 S CA -0.737 57.483 58.200 0.034 0.000 0.984 236 S CB -1.095 62.125 63.200 0.033 0.000 0.919 236 S HN 0.589 nan 8.310 nan 0.000 0.576 237 P HA 0.549 nan 4.420 nan 0.000 0.282 237 P C -2.119 175.186 177.300 0.009 0.000 1.259 237 P CA -1.308 61.800 63.100 0.013 0.000 0.826 237 P CB -0.710 30.994 31.700 0.007 0.000 1.064 317 V N 5.529 125.308 119.914 -0.226 0.000 2.357 317 V HA 0.334 4.454 4.120 0.000 0.000 0.281 317 V C 1.498 177.335 176.094 -0.430 0.000 1.015 317 V CA -0.654 61.494 62.300 -0.254 0.000 0.827 317 V CB 0.502 32.213 31.823 -0.186 0.000 1.018 317 V HN 1.147 nan 8.190 nan 0.000 0.432 318 c N 0.678 119.032 118.600 -0.411 0.000 2.799 318 c HA 0.089 4.659 4.570 0.000 0.000 0.267 318 c C 1.940 175.759 174.090 -0.451 0.000 1.257 318 c CA 0.721 56.663 56.329 -0.644 0.000 1.702 318 c CB -0.558 41.629 42.510 -0.537 0.000 1.934 318 c HN 0.771 nan 8.230 nan 0.000 0.594 319 T N 1.132 115.527 114.554 -0.265 0.000 3.188 319 T HA 0.461 4.811 4.350 0.000 0.000 0.250 319 T C 0.906 175.517 174.700 -0.149 0.000 1.077 319 T CA 0.734 62.736 62.100 -0.163 0.000 0.967 319 T CB -0.786 68.020 68.868 -0.103 0.000 1.006 319 T HN 0.754 nan 8.240 nan 0.000 0.552 320 A N 1.407 124.098 122.820 -0.216 0.000 2.406 320 A HA 0.379 4.699 4.320 0.000 0.000 0.243 320 A C 0.420 177.945 177.584 -0.100 0.000 1.082 320 A CA -0.369 51.569 52.037 -0.165 0.000 0.786 320 A CB 0.174 19.031 19.000 -0.238 0.000 1.029 320 A HN 0.507 nan 8.150 nan 0.000 0.495 321 K N 0.563 120.934 120.400 -0.049 0.000 2.379 321 K HA 0.222 4.542 4.320 0.000 0.000 0.284 321 K C -0.414 176.202 176.600 0.027 0.000 1.044 321 K CA -0.377 55.913 56.287 0.004 0.000 0.974 321 K CB 0.222 32.729 32.500 0.012 0.000 0.962 321 K HN 0.478 nan 8.250 nan 0.000 0.474 322 L N 4.176 125.459 121.223 0.101 0.000 2.640 322 L HA 0.192 4.532 4.340 0.000 0.000 0.230 322 L C 0.317 177.255 176.870 0.113 0.000 1.123 322 L CA 0.543 55.466 54.840 0.139 0.000 0.900 322 L CB -0.475 41.760 42.059 0.293 0.000 1.146 322 L HN 0.616 nan 8.230 nan 0.000 0.484 323 R N 0.265 120.834 120.500 0.114 0.000 2.629 323 R HA 0.539 4.879 4.340 0.000 0.000 0.266 323 R C -2.419 173.920 176.300 0.066 0.000 1.051 323 R CA -0.605 55.544 56.100 0.082 0.000 0.895 323 R CB 1.593 31.988 30.300 0.157 0.000 1.246 323 R HN -0.008 nan 8.270 nan 0.000 0.459 324 L N 2.355 123.603 121.223 0.042 0.000 2.472 324 L HA 0.485 4.825 4.340 0.000 0.000 0.260 324 L C -1.381 175.503 176.870 0.023 0.000 0.963 324 L CA -0.652 54.208 54.840 0.033 0.000 0.829 324 L CB 2.303 44.379 42.059 0.027 0.000 1.348 324 L HN 0.762 nan 8.230 nan 0.000 0.408 325 N N 4.696 123.402 118.700 0.011 0.000 2.434 325 N HA 0.359 5.099 4.740 0.000 0.000 0.272 325 N C 0.026 175.529 175.510 -0.013 0.000 1.040 325 N CA -0.300 52.745 53.050 -0.008 0.000 0.956 325 N CB 1.261 39.737 38.487 -0.019 0.000 1.108 325 N HN 0.751 nan 8.380 nan 0.000 0.481 326 I N 0.559 121.119 120.570 -0.017 0.000 3.762 326 I HA 0.459 4.629 4.170 0.000 0.000 0.333 326 I C 0.714 176.742 176.117 -0.148 0.000 1.566 326 I CA -0.767 60.509 61.300 -0.040 0.000 1.129 326 I CB 0.373 38.373 38.000 0.001 0.000 1.218 326 I HN 0.231 nan 8.210 nan 0.000 0.456 327 G N 1.999 110.716 108.800 -0.137 0.000 2.525 327 G HA2 0.365 4.325 3.960 0.000 0.000 0.287 327 G HA3 0.365 4.325 3.960 0.000 0.000 0.287 327 G C -1.785 173.068 174.900 -0.078 0.000 1.350 327 G CA -0.965 44.038 45.100 -0.161 0.000 1.039 327 G HN 0.075 nan 8.290 nan 0.000 0.513 328 P HA -0.085 nan 4.420 nan 0.000 0.221 328 P C 1.840 179.108 177.300 -0.053 0.000 1.145 328 P CA 1.777 64.854 63.100 -0.038 0.000 0.795 328 P CB 0.168 31.853 31.700 -0.026 0.000 0.775 329 S N -2.241 113.432 115.700 -0.046 0.000 2.593 329 S HA 0.086 4.556 4.470 0.000 0.000 0.217 329 S C 0.897 175.475 174.600 -0.036 0.000 0.966 329 S CA -0.289 57.887 58.200 -0.041 0.000 0.914 329 S CB -0.888 62.291 63.200 -0.034 0.000 0.776 329 S HN 0.159 nan 8.310 nan 0.000 0.523 330 S N 1.049 116.727 115.700 -0.036 0.000 2.652 330 S HA 0.586 5.056 4.470 0.000 0.000 0.270 330 S C -0.058 174.525 174.600 -0.027 0.000 1.243 330 S CA -0.669 57.515 58.200 -0.026 0.000 0.999 330 S CB 1.024 64.210 63.200 -0.022 0.000 0.973 330 S HN 0.191 nan 8.310 nan 0.000 0.544 331 S N 3.289 118.979 115.700 -0.016 0.000 2.481 331 S HA 0.359 4.829 4.470 0.000 0.000 0.276 331 S C -2.281 172.318 174.600 -0.003 0.000 1.247 331 S CA -0.687 57.507 58.200 -0.011 0.000 1.053 331 S CB -0.027 63.172 63.200 -0.002 0.000 0.925 331 S HN 0.584 nan 8.310 nan 0.000 0.491 332 P HA 0.248 nan 4.420 nan 0.000 0.274 332 P C 0.092 177.412 177.300 0.033 0.000 1.231 332 P CA -0.459 62.657 63.100 0.027 0.000 0.790 332 P CB 0.565 32.298 31.700 0.055 0.000 0.951 333 D N 0.690 121.103 120.400 0.022 0.000 2.162 333 D HA 0.046 4.686 4.640 0.000 0.000 0.203 333 D C 0.664 176.984 176.300 0.034 0.000 0.967 333 D CA 1.508 55.510 54.000 0.004 0.000 0.840 333 D CB 0.133 40.908 40.800 -0.043 0.000 0.972 333 D HN 0.326 nan 8.370 nan 0.000 0.482 334 I N -0.306 120.309 120.570 0.075 0.000 2.607 334 I HA 0.191 4.361 4.170 0.000 0.000 0.290 334 I C -1.613 174.623 176.117 0.199 0.000 1.129 334 I CA -1.071 60.301 61.300 0.120 0.000 1.042 334 I CB 2.717 40.795 38.000 0.129 0.000 1.242 334 I HN -0.228 nan 8.210 nan 0.000 0.421 335 Y N 6.979 127.302 120.300 0.039 0.000 2.346 335 Y HA 0.500 5.050 4.550 0.000 0.000 0.332 335 Y C -1.259 174.651 175.900 0.016 0.000 0.985 335 Y CA -1.070 57.045 58.100 0.026 0.000 1.112 335 Y CB 1.404 39.882 38.460 0.031 0.000 1.170 335 Y HN 0.493 nan 8.280 nan 0.000 0.447 336 N N 8.388 126.778 118.700 -0.517 0.000 2.524 336 N HA 0.355 5.095 4.740 0.000 0.000 0.261 336 N C -2.453 172.619 175.510 -0.730 0.000 0.998 336 N CA -2.318 50.394 53.050 -0.563 0.000 0.915 336 N CB 2.425 40.697 38.487 -0.359 0.000 1.187 336 N HN 0.356 nan 8.380 nan 0.000 0.507 337 P HA -0.079 nan 4.420 nan 0.000 0.220 337 P C 0.232 177.504 177.300 -0.046 0.000 1.144 337 P CA 1.237 64.120 63.100 -0.361 0.000 0.800 337 P CB 0.481 32.072 31.700 -0.182 0.000 0.772 338 E N -2.376 117.718 120.200 -0.176 0.000 2.501 338 E HA 0.340 4.690 4.350 0.000 0.000 0.200 338 E C 1.095 177.559 176.600 -0.227 0.000 1.016 338 E CA -0.016 56.334 56.400 -0.083 0.000 0.921 338 E CB 0.539 30.169 29.700 -0.117 0.000 1.034 338 E HN 0.175 nan 8.360 nan 0.000 0.468 339 A N -0.598 121.892 122.820 -0.549 0.000 1.757 339 A HA 0.606 4.926 4.320 0.000 0.000 0.205 339 A C 1.005 178.070 177.584 -0.866 0.000 1.791 339 A CA 0.670 52.342 52.037 -0.608 0.000 1.282 339 A CB 0.814 19.559 19.000 -0.425 0.000 1.297 339 A HN 0.263 nan 8.150 nan 0.000 0.422 340 G N -0.433 107.965 108.800 -0.670 0.000 2.373 340 G HA2 0.490 4.450 3.960 0.000 0.000 0.250 340 G HA3 0.490 4.450 3.960 0.000 0.000 0.250 340 G C -1.448 173.505 174.900 0.088 0.000 1.304 340 G CA -0.132 44.806 45.100 -0.271 0.000 0.948 340 G HN 1.143 nan 8.290 nan 0.000 0.474 341 R N -1.162 119.426 120.500 0.147 0.000 2.698 341 R HA 0.814 5.154 4.340 0.000 0.000 0.275 341 R C -1.305 175.065 176.300 0.116 0.000 1.001 341 R CA -0.972 55.242 56.100 0.190 0.000 0.896 341 R CB 1.933 32.349 30.300 0.194 0.000 1.218 341 R HN 0.517 nan 8.270 nan 0.000 0.462 342 I N 1.579 122.222 120.570 0.122 0.000 2.498 342 I HA 0.485 4.655 4.170 0.000 0.000 0.290 342 I C -0.667 175.469 176.117 0.032 0.000 1.032 342 I CA -0.796 60.546 61.300 0.071 0.000 1.073 342 I CB 1.794 39.866 38.000 0.120 0.000 1.251 342 I HN 0.657 nan 8.210 nan 0.000 0.426 343 K N 4.626 125.032 120.400 0.010 0.000 2.471 343 K HA 0.556 4.876 4.320 0.000 0.000 0.252 343 K C -0.789 175.797 176.600 -0.023 0.000 0.938 343 K CA -0.260 56.029 56.287 0.003 0.000 0.796 343 K CB 2.337 34.852 32.500 0.024 0.000 1.161 343 K HN 0.836 nan 8.250 nan 0.000 0.425 344 T N -0.780 113.749 114.554 -0.040 0.000 2.888 344 T HA 0.456 4.806 4.350 0.000 0.000 0.284 344 T C -0.575 174.107 174.700 -0.029 0.000 1.017 344 T CA -0.796 61.274 62.100 -0.050 0.000 1.022 344 T CB 1.790 70.613 68.868 -0.076 0.000 1.013 344 T HN 0.180 nan 8.240 nan 0.000 0.465 345 V N 3.721 123.622 119.914 -0.021 0.000 2.357 345 V HA 0.696 4.816 4.120 0.000 0.000 0.284 345 V C 0.187 176.282 176.094 0.001 0.000 1.018 345 V CA 0.142 62.440 62.300 -0.003 0.000 0.841 345 V CB 0.917 32.748 31.823 0.014 0.000 0.991 345 V HN 1.404 nan 8.190 nan 0.000 0.437 346 T N 2.215 116.771 114.554 0.003 0.000 2.804 346 T HA 0.376 4.726 4.350 0.000 0.000 0.272 346 T C 1.257 175.970 174.700 0.023 0.000 0.986 346 T CA 0.144 62.250 62.100 0.010 0.000 0.999 346 T CB 1.364 70.231 68.868 -0.002 0.000 1.307 346 T HN 0.833 nan 8.240 nan 0.000 0.586 347 S N -0.151 115.568 115.700 0.031 0.000 2.515 347 S HA 0.021 4.491 4.470 0.000 0.000 0.231 347 S C 1.930 176.552 174.600 0.037 0.000 0.987 347 S CA 0.295 58.522 58.200 0.046 0.000 0.936 347 S CB -0.985 62.251 63.200 0.061 0.000 0.766 347 S HN 0.599 nan 8.310 nan 0.000 0.528 348 L N 1.307 122.543 121.223 0.022 0.000 2.156 348 L HA -0.031 4.309 4.340 0.000 0.000 0.208 348 L C 2.126 179.005 176.870 0.015 0.000 1.095 348 L CA 1.234 56.084 54.840 0.016 0.000 0.770 348 L CB -0.578 41.485 42.059 0.006 0.000 0.914 348 L HN 0.311 nan 8.230 nan 0.000 0.439 349 D N -0.110 120.298 120.400 0.014 0.000 2.162 349 D HA 0.017 4.657 4.640 0.000 0.000 0.205 349 D C 0.618 176.928 176.300 0.018 0.000 0.964 349 D CA 0.873 54.881 54.000 0.012 0.000 0.847 349 D CB 0.633 41.438 40.800 0.009 0.000 0.988 349 D HN 0.079 nan 8.370 nan 0.000 0.480 350 L N 1.132 122.370 121.223 0.024 0.000 2.462 350 L HA 0.292 4.632 4.340 0.000 0.000 0.255 350 L C -2.326 174.567 176.870 0.037 0.000 1.076 350 L CA -1.709 53.147 54.840 0.027 0.000 0.920 350 L CB 2.050 44.126 42.059 0.029 0.000 1.214 350 L HN -0.323 nan 8.230 nan 0.000 0.472 351 P HA -0.163 nan 4.420 nan 0.000 0.217 351 P C 1.699 179.059 177.300 0.101 0.000 1.148 351 P CA 0.968 64.108 63.100 0.066 0.000 0.828 351 P CB 0.283 32.013 31.700 0.050 0.000 0.783 352 V N -0.834 119.097 119.914 0.029 0.000 2.867 352 V HA -0.182 3.938 4.120 0.000 0.000 0.260 352 V C 1.867 178.033 176.094 0.120 0.000 1.099 352 V CA 1.405 63.695 62.300 -0.018 0.000 1.122 352 V CB -1.115 30.645 31.823 -0.104 0.000 0.708 352 V HN -0.027 nan 8.190 nan 0.000 0.490 353 L N 0.923 122.214 121.223 0.113 0.000 2.265 353 L HA -0.093 4.247 4.340 0.000 0.000 0.215 353 L C 2.601 179.565 176.870 0.157 0.000 1.117 353 L CA 2.272 57.182 54.840 0.117 0.000 0.782 353 L CB -1.160 40.945 42.059 0.077 0.000 0.914 353 L HN 0.560 nan 8.230 nan 0.000 0.441 354 R N -2.115 118.510 120.500 0.208 0.000 2.148 354 R HA -0.191 4.149 4.340 0.000 0.000 0.227 354 R C 1.889 178.292 176.300 0.173 0.000 1.103 354 R CA 1.426 57.626 56.100 0.167 0.000 0.983 354 R CB -0.703 29.683 30.300 0.144 0.000 0.874 354 R HN 0.238 nan 8.270 nan 0.000 0.451 355 W N 0.673 121.979 121.300 0.010 0.000 2.453 355 W HA 0.123 4.783 4.660 0.000 0.000 0.289 355 W C 1.650 178.178 176.519 0.016 0.000 1.215 355 W CA 0.182 57.536 57.345 0.014 0.000 1.297 355 W CB -0.276 29.197 29.460 0.021 0.000 1.113 355 W HN 0.032 nan 8.180 nan 0.000 0.551 356 L N 0.513 121.882 121.223 0.243 0.000 2.418 356 L HA 0.055 4.395 4.340 0.000 0.000 0.218 356 L C 1.058 177.981 176.870 0.088 0.000 1.125 356 L CA 0.730 55.653 54.840 0.139 0.000 0.835 356 L CB -0.898 41.222 42.059 0.102 0.000 0.953 356 L HN -0.126 nan 8.230 nan 0.000 0.454 357 K N 0.685 121.136 120.400 0.084 0.000 3.148 357 K HA -0.184 4.136 4.320 0.000 0.000 0.267 357 K C -0.529 176.101 176.600 0.050 0.000 0.996 357 K CA 0.627 56.945 56.287 0.052 0.000 0.737 357 K CB -1.920 30.598 32.500 0.030 0.000 1.308 357 K HN 0.294 nan 8.250 nan 0.000 0.470 358 L N -0.398 120.861 121.223 0.061 0.000 2.350 358 L HA 0.522 4.862 4.340 0.000 0.000 0.260 358 L C 0.467 177.378 176.870 0.068 0.000 1.015 358 L CA -0.705 54.175 54.840 0.066 0.000 0.821 358 L CB 2.305 44.405 42.059 0.069 0.000 1.370 358 L HN 0.351 nan 8.230 nan 0.000 0.416 359 S N 0.309 116.055 115.700 0.076 0.000 2.672 359 S HA 0.963 5.433 4.470 0.000 0.000 0.271 359 S C -1.233 173.399 174.600 0.054 0.000 1.171 359 S CA -0.533 57.701 58.200 0.056 0.000 0.817 359 S CB 2.223 65.439 63.200 0.027 0.000 1.150 359 S HN 0.917 nan 8.310 nan 0.000 0.478 360 A N -0.014 122.804 122.820 -0.002 0.000 2.594 360 A HA 0.829 5.149 4.320 0.000 0.000 0.295 360 A C -1.391 176.129 177.584 -0.107 0.000 1.071 360 A CA -0.542 51.440 52.037 -0.092 0.000 0.685 360 A CB 1.718 20.626 19.000 -0.153 0.000 1.285 360 A HN 0.934 nan 8.150 nan 0.000 0.405 361 E N 1.037 121.146 120.200 -0.152 0.000 2.234 361 E HA 0.418 4.768 4.350 0.000 0.000 0.266 361 E C -1.559 174.921 176.600 -0.200 0.000 0.877 361 E CA -0.509 55.822 56.400 -0.115 0.000 0.758 361 E CB 1.210 30.881 29.700 -0.048 0.000 1.170 361 E HN 0.772 nan 8.360 nan 0.000 0.415 362 H N 2.905 121.784 119.070 -0.317 0.000 2.481 362 H HA 0.597 5.153 4.556 0.000 0.000 0.333 362 H C -1.107 173.911 175.328 -0.518 0.000 1.066 362 H CA -0.338 55.422 56.048 -0.481 0.000 1.209 362 H CB 1.624 31.192 29.762 -0.324 0.000 1.445 362 H HN 0.679 nan 8.280 nan 0.000 0.488 363 G N 2.043 109.976 108.800 -1.446 0.000 2.571 363 G HA2 0.383 4.343 3.960 0.000 0.000 0.304 363 G HA3 0.383 4.343 3.960 0.000 0.000 0.304 363 G C -1.463 172.984 174.900 -0.755 0.000 1.314 363 G CA -0.591 43.914 45.100 -0.993 0.000 0.975 363 G HN 0.505 nan 8.290 nan 0.000 0.485 364 S N 0.482 116.058 115.700 -0.206 0.000 2.557 364 S HA 0.734 5.204 4.470 0.000 0.000 0.291 364 S C -0.876 173.800 174.600 0.127 0.000 1.116 364 S CA -0.659 57.521 58.200 -0.033 0.000 0.992 364 S CB 0.788 64.001 63.200 0.023 0.000 1.028 364 S HN 0.484 nan 8.310 nan 0.000 0.484 365 L N 5.051 126.402 121.223 0.213 0.000 2.381 365 L HA 0.517 4.857 4.340 0.000 0.000 0.274 365 L C 0.128 177.147 176.870 0.248 0.000 0.988 365 L CA -0.869 54.081 54.840 0.184 0.000 0.824 365 L CB 1.797 43.981 42.059 0.207 0.000 1.263 365 L HN 0.782 nan 8.230 nan 0.000 0.410 366 H N 1.466 120.567 119.070 0.052 0.000 2.745 366 H HA 0.056 4.612 4.556 0.000 0.000 0.373 366 H C -0.034 175.302 175.328 0.013 0.000 1.226 366 H CA -0.604 55.463 56.048 0.031 0.000 1.435 366 H CB 1.063 30.827 29.762 0.003 0.000 1.461 366 H HN 0.389 nan 8.280 nan 0.000 0.616 367 K N 1.206 121.688 120.400 0.137 0.000 2.472 367 K HA -0.151 4.169 4.320 0.000 0.000 0.280 367 K C -0.120 176.495 176.600 0.026 0.000 1.028 367 K CA 0.628 56.949 56.287 0.057 0.000 1.045 367 K CB -0.046 32.473 32.500 0.031 0.000 0.902 367 K HN 0.786 nan 8.250 nan 0.000 0.478 368 N N 0.517 119.209 118.700 -0.014 0.000 2.863 368 N HA -0.268 4.472 4.740 0.000 0.000 0.245 368 N C -0.938 174.536 175.510 -0.060 0.000 1.001 368 N CA 0.539 53.563 53.050 -0.043 0.000 0.901 368 N CB -0.719 37.749 38.487 -0.031 0.000 1.124 368 N HN 0.644 nan 8.380 nan 0.000 0.582 369 A N 0.550 123.337 122.820 -0.056 0.000 2.271 369 A HA 0.778 5.098 4.320 0.000 0.000 0.288 369 A C 0.371 177.866 177.584 -0.148 0.000 1.094 369 A CA -0.267 51.708 52.037 -0.103 0.000 0.828 369 A CB 0.553 19.486 19.000 -0.113 0.000 1.091 369 A HN 0.301 nan 8.150 nan 0.000 0.493 370 M N 0.040 119.530 119.600 -0.183 0.000 2.631 370 M HA 0.804 5.284 4.480 0.000 0.000 0.288 370 M C -1.111 175.035 176.300 -0.257 0.000 1.260 370 M CA -0.714 54.426 55.300 -0.265 0.000 0.842 370 M CB 1.870 34.322 32.600 -0.247 0.000 1.743 370 M HN 0.621 nan 8.290 nan 0.000 0.461 371 F N 0.818 120.600 119.950 -0.280 0.000 2.404 371 F HA 0.713 5.240 4.527 0.000 0.000 0.339 371 F C -0.102 175.508 175.800 -0.317 0.000 1.105 371 F CA -1.565 56.105 58.000 -0.550 0.000 1.087 371 F CB 0.130 38.483 39.000 -1.078 0.000 1.143 371 F HN 0.587 nan 8.300 nan 0.000 0.491 372 V N 0.510 120.433 119.914 0.015 0.000 3.032 372 V HA 0.283 4.403 4.120 0.000 0.000 0.307 372 V C -2.429 173.879 176.094 0.358 0.000 1.097 372 V CA -1.635 60.754 62.300 0.147 0.000 1.191 372 V CB -0.446 31.460 31.823 0.138 0.000 0.964 372 V HN 0.730 nan 8.190 nan 0.000 0.494 373 P HA 0.191 nan 4.420 nan 0.000 0.265 373 P C -0.540 176.971 177.300 0.351 0.000 1.187 373 P CA 0.792 64.047 63.100 0.259 0.000 0.766 373 P CB 0.049 31.837 31.700 0.148 0.000 0.820 374 H N 0.662 119.864 119.070 0.219 0.000 3.003 374 H HA 0.452 5.008 4.556 0.000 0.000 0.327 374 H C -1.597 173.845 175.328 0.191 0.000 1.353 374 H CA -0.837 55.303 56.048 0.154 0.000 1.142 374 H CB 0.598 30.445 29.762 0.141 0.000 1.864 374 H HN 0.481 nan 8.280 nan 0.000 0.529 375 Y N -0.254 120.105 120.300 0.098 0.000 2.609 375 Y HA 0.508 5.059 4.550 0.000 0.000 0.342 375 Y C -1.120 174.840 175.900 0.099 0.000 1.058 375 Y CA -1.297 56.823 58.100 0.032 0.000 1.055 375 Y CB 1.207 39.694 38.460 0.045 0.000 1.292 375 Y HN 0.516 nan 8.280 nan 0.000 0.476 376 N N 2.427 121.272 118.700 0.241 0.000 2.419 376 N HA 0.155 4.895 4.740 0.000 0.000 0.264 376 N C 0.265 175.927 175.510 0.254 0.000 1.031 376 N CA -0.250 52.889 53.050 0.149 0.000 0.951 376 N CB 2.025 40.572 38.487 0.101 0.000 1.101 376 N HN 0.697 nan 8.380 nan 0.000 0.488 377 L N 2.514 123.832 121.223 0.159 0.000 2.012 377 L HA -0.202 4.138 4.340 0.000 0.000 0.210 377 L C 1.234 178.189 176.870 0.143 0.000 1.073 377 L CA 1.672 56.637 54.840 0.207 0.000 0.748 377 L CB -0.415 41.706 42.059 0.103 0.000 0.891 377 L HN 0.683 nan 8.230 nan 0.000 0.431 378 N N -1.815 116.937 118.700 0.087 0.000 2.598 378 N HA 0.519 5.259 4.740 0.000 0.000 0.295 378 N C -0.682 174.854 175.510 0.043 0.000 1.729 378 N CA 0.402 53.487 53.050 0.058 0.000 0.877 378 N CB 0.599 39.111 38.487 0.041 0.000 1.405 378 N HN 0.102 nan 8.380 nan 0.000 0.491 379 A N 0.095 122.944 122.820 0.048 0.000 2.594 379 A HA 0.551 4.871 4.320 0.000 0.000 0.296 379 A C -1.505 176.095 177.584 0.026 0.000 1.056 379 A CA -0.843 51.214 52.037 0.033 0.000 0.693 379 A CB 0.897 19.915 19.000 0.030 0.000 1.278 379 A HN 0.146 nan 8.150 nan 0.000 0.408 380 N N 0.792 119.497 118.700 0.008 0.000 2.513 380 N HA 0.561 5.301 4.740 0.000 0.000 0.274 380 N C -0.501 175.011 175.510 0.002 0.000 1.189 380 N CA 0.076 53.116 53.050 -0.018 0.000 0.975 380 N CB 1.398 39.861 38.487 -0.040 0.000 1.157 380 N HN 0.511 nan 8.380 nan 0.000 0.465 381 S N 1.191 116.882 115.700 -0.015 0.000 2.519 381 S HA 0.495 4.965 4.470 0.000 0.000 0.309 381 S C -0.223 174.375 174.600 -0.003 0.000 1.100 381 S CA -0.739 57.468 58.200 0.012 0.000 1.059 381 S CB 0.991 64.197 63.200 0.011 0.000 1.008 381 S HN 0.275 nan 8.310 nan 0.000 0.478 382 I N 3.895 124.507 120.570 0.069 0.000 2.307 382 I HA 0.365 4.535 4.170 0.000 0.000 0.289 382 I C -0.263 175.925 176.117 0.119 0.000 1.021 382 I CA -0.498 60.845 61.300 0.071 0.000 1.224 382 I CB 0.391 38.481 38.000 0.150 0.000 1.376 382 I HN 0.567 nan 8.210 nan 0.000 0.470 383 I N 7.018 127.612 120.570 0.039 0.000 2.312 383 I HA 0.144 4.314 4.170 0.000 0.000 0.291 383 I C -0.595 175.598 176.117 0.126 0.000 1.031 383 I CA -0.640 60.698 61.300 0.062 0.000 1.293 383 I CB 0.677 38.663 38.000 -0.022 0.000 1.403 383 I HN 0.422 nan 8.210 nan 0.000 0.484 384 Y N 6.964 127.289 120.300 0.042 0.000 2.342 384 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 384 Y C 0.109 176.052 175.900 0.072 0.000 0.965 384 Y CA -1.111 57.025 58.100 0.060 0.000 1.159 384 Y CB 1.212 39.731 38.460 0.099 0.000 1.157 384 Y HN 0.630 nan 8.280 nan 0.000 0.486 385 A N 7.441 129.999 122.820 -0.437 0.000 2.444 385 A HA 0.286 4.606 4.320 0.000 0.000 0.273 385 A C 0.210 177.451 177.584 -0.571 0.000 1.136 385 A CA -0.167 51.657 52.037 -0.354 0.000 0.799 385 A CB -0.025 18.952 19.000 -0.037 0.000 1.081 385 A HN 1.100 nan 8.150 nan 0.000 0.509 386 L N 1.498 122.500 121.223 -0.368 0.000 2.200 386 L HA 0.164 4.504 4.340 0.000 0.000 0.200 386 L C 0.923 177.745 176.870 -0.080 0.000 1.072 386 L CA 1.024 55.776 54.840 -0.148 0.000 0.787 386 L CB -0.071 41.985 42.059 -0.004 0.000 0.957 386 L HN 0.605 nan 8.230 nan 0.000 0.459 387 K N -0.810 119.506 120.400 -0.140 0.000 2.469 387 K HA 0.523 4.843 4.320 0.000 0.000 0.254 387 K C -0.269 176.336 176.600 0.010 0.000 0.939 387 K CA -0.051 56.213 56.287 -0.038 0.000 0.812 387 K CB 2.477 34.973 32.500 -0.008 0.000 1.301 387 K HN 0.112 nan 8.250 nan 0.000 0.433 388 G N 1.784 110.648 108.800 0.106 0.000 2.645 388 G HA2 -0.277 3.683 3.960 0.000 0.000 0.239 388 G HA3 -0.277 3.683 3.960 0.000 0.000 0.239 388 G C -0.988 174.108 174.900 0.327 0.000 1.331 388 G CA -0.574 44.650 45.100 0.206 0.000 0.890 388 G HN 0.579 nan 8.290 nan 0.000 0.572 389 R N -0.666 120.019 120.500 0.307 0.000 2.795 389 R HA 0.811 5.151 4.340 0.000 0.000 0.275 389 R C -0.003 176.187 176.300 -0.183 0.000 0.981 389 R CA -0.137 56.050 56.100 0.146 0.000 0.917 389 R CB 2.138 32.471 30.300 0.053 0.000 1.202 389 R HN 1.593 nan 8.270 nan 0.000 0.469 390 A N 1.099 123.617 122.820 -0.503 0.000 2.556 390 A HA 0.623 4.943 4.320 0.000 0.000 0.294 390 A C -1.312 176.048 177.584 -0.374 0.000 1.091 390 A CA -0.779 50.828 52.037 -0.716 0.000 0.704 390 A CB 1.868 19.905 19.000 -1.606 0.000 1.300 390 A HN 0.431 nan 8.150 nan 0.000 0.406 391 R N 0.964 121.279 120.500 -0.308 0.000 2.207 391 R HA 0.575 4.915 4.340 0.000 0.000 0.334 391 R C -1.774 174.417 176.300 -0.180 0.000 1.013 391 R CA -0.385 55.605 56.100 -0.182 0.000 0.858 391 R CB 0.268 30.471 30.300 -0.161 0.000 1.094 391 R HN 0.585 nan 8.270 nan 0.000 0.457 392 L N 3.284 124.496 121.223 -0.017 0.000 2.342 392 L HA 0.455 4.795 4.340 0.000 0.000 0.271 392 L C -0.103 176.861 176.870 0.156 0.000 1.008 392 L CA -0.344 54.528 54.840 0.053 0.000 0.818 392 L CB 2.027 44.154 42.059 0.113 0.000 1.296 392 L HN 0.450 nan 8.230 nan 0.000 0.427 393 Q N 1.954 121.812 119.800 0.096 0.000 2.337 393 Q HA 0.697 5.037 4.340 0.000 0.000 0.270 393 Q C -1.377 174.709 176.000 0.142 0.000 1.043 393 Q CA -0.708 55.160 55.803 0.108 0.000 0.794 393 Q CB 3.289 32.033 28.738 0.010 0.000 1.281 393 Q HN 0.464 nan 8.270 nan 0.000 0.446 394 V N 1.926 121.960 119.914 0.200 0.000 2.656 394 V HA 0.795 4.915 4.120 0.000 0.000 0.307 394 V C -1.203 174.975 176.094 0.139 0.000 1.051 394 V CA -0.553 61.847 62.300 0.167 0.000 0.893 394 V CB 1.824 33.761 31.823 0.190 0.000 0.999 394 V HN 0.591 nan 8.190 nan 0.000 0.426 395 V N 6.720 126.677 119.914 0.072 0.000 2.769 395 V HA 0.745 4.865 4.120 0.000 0.000 0.312 395 V C -0.306 175.664 176.094 -0.207 0.000 1.061 395 V CA -0.237 62.048 62.300 -0.025 0.000 0.931 395 V CB 2.047 33.851 31.823 -0.031 0.000 1.010 395 V HN 1.251 nan 8.190 nan 0.000 0.433 396 N N 3.789 122.278 118.700 -0.352 0.000 2.620 396 N HA 0.220 4.960 4.740 0.000 0.000 0.307 396 N C 1.112 176.351 175.510 -0.452 0.000 1.316 396 N CA 0.218 52.807 53.050 -0.768 0.000 0.931 396 N CB 0.112 38.191 38.487 -0.680 0.000 1.116 396 N HN 0.976 nan 8.380 nan 0.000 0.573 397 C N -2.654 116.401 119.300 -0.409 0.000 2.522 397 C HA 0.325 4.785 4.460 0.000 0.000 0.271 397 C C 0.457 175.359 174.990 -0.148 0.000 1.425 397 C CA -0.385 58.494 59.018 -0.232 0.000 1.751 397 C CB -1.996 25.639 27.740 -0.175 0.000 1.775 397 C HN 0.650 nan 8.230 nan 0.000 0.557 398 N N 0.468 119.084 118.700 -0.140 0.000 2.275 398 N HA 0.406 5.146 4.740 0.000 0.000 0.236 398 N C 1.316 176.783 175.510 -0.072 0.000 1.154 398 N CA 0.623 53.621 53.050 -0.086 0.000 0.866 398 N CB 0.625 39.073 38.487 -0.065 0.000 1.093 398 N HN 0.602 nan 8.380 nan 0.000 0.515 399 G N 0.555 109.304 108.800 -0.085 0.000 2.196 399 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 399 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 399 G C -0.201 174.668 174.900 -0.052 0.000 0.975 399 G CA 0.041 45.105 45.100 -0.059 0.000 0.648 399 G HN 0.481 nan 8.290 nan 0.000 0.538 400 N N 0.632 119.295 118.700 -0.061 0.000 2.518 400 N HA 0.384 5.124 4.740 0.000 0.000 0.266 400 N C -0.070 175.422 175.510 -0.029 0.000 1.196 400 N CA 0.419 53.445 53.050 -0.039 0.000 0.947 400 N CB 0.469 38.938 38.487 -0.031 0.000 1.098 400 N HN 0.085 nan 8.380 nan 0.000 0.450 401 T N 1.306 115.852 114.554 -0.014 0.000 2.997 401 T HA 0.099 4.449 4.350 0.000 0.000 0.311 401 T C 1.588 176.305 174.700 0.028 0.000 1.079 401 T CA -0.556 61.544 62.100 0.000 0.000 0.982 401 T CB 0.193 69.047 68.868 -0.023 0.000 1.032 401 T HN 0.444 nan 8.240 nan 0.000 0.581 402 V N 0.709 120.674 119.914 0.084 0.000 3.129 402 V HA 0.447 4.567 4.120 0.000 0.000 0.259 402 V C 0.198 176.416 176.094 0.208 0.000 1.116 402 V CA 0.344 62.725 62.300 0.136 0.000 1.127 402 V CB -0.672 31.271 31.823 0.200 0.000 0.742 402 V HN 0.596 nan 8.190 nan 0.000 0.474 403 F N 0.697 120.664 119.950 0.028 0.000 2.596 403 F HA 0.705 5.232 4.527 0.000 0.000 0.311 403 F C -1.659 174.136 175.800 -0.008 0.000 1.116 403 F CA -0.872 57.134 58.000 0.009 0.000 0.957 403 F CB 2.173 41.177 39.000 0.007 0.000 1.250 403 F HN -0.009 nan 8.300 nan 0.000 0.444 404 D N 3.774 123.585 120.400 -0.982 0.000 2.445 404 D HA 0.546 5.186 4.640 0.000 0.000 0.236 404 D C -0.522 175.320 176.300 -0.764 0.000 1.315 404 D CA 0.386 54.007 54.000 -0.631 0.000 0.924 404 D CB 0.801 41.423 40.800 -0.297 0.000 1.447 404 D HN 0.997 nan 8.370 nan 0.000 0.532 405 G N 1.157 109.471 108.800 -0.810 0.000 2.428 405 G HA2 0.310 4.270 3.960 0.000 0.000 0.305 405 G HA3 0.310 4.270 3.960 0.000 0.000 0.305 405 G C -1.410 173.465 174.900 -0.042 0.000 1.260 405 G CA -0.773 44.081 45.100 -0.410 0.000 0.853 405 G HN 0.204 nan 8.290 nan 0.000 0.480 406 E N -0.507 119.712 120.200 0.032 0.000 2.283 406 E HA 0.493 4.843 4.350 0.000 0.000 0.278 406 E C -1.215 175.489 176.600 0.173 0.000 1.027 406 E CA -0.620 55.818 56.400 0.062 0.000 0.843 406 E CB 1.339 31.051 29.700 0.020 0.000 1.062 406 E HN 0.385 nan 8.360 nan 0.000 0.401 407 L N 5.229 126.508 121.223 0.093 0.000 2.316 407 L HA 0.284 4.624 4.340 0.000 0.000 0.280 407 L C -0.693 176.265 176.870 0.146 0.000 1.006 407 L CA -0.214 54.693 54.840 0.110 0.000 0.836 407 L CB 1.140 43.238 42.059 0.066 0.000 1.221 407 L HN 0.578 nan 8.230 nan 0.000 0.418 408 E N 4.361 124.649 120.200 0.147 0.000 2.227 408 E HA 0.736 5.086 4.350 0.000 0.000 0.268 408 E C -0.374 176.302 176.600 0.127 0.000 0.990 408 E CA -1.045 55.447 56.400 0.153 0.000 0.856 408 E CB 1.350 31.116 29.700 0.110 0.000 1.159 408 E HN 0.765 nan 8.360 nan 0.000 0.401 409 A N 1.154 124.036 122.820 0.104 0.000 2.603 409 A HA 0.299 4.619 4.320 0.000 0.000 0.235 409 A C 1.312 178.902 177.584 0.010 0.000 1.035 409 A CA 0.996 53.036 52.037 0.005 0.000 0.755 409 A CB -1.028 17.989 19.000 0.029 0.000 0.954 409 A HN 1.410 nan 8.150 nan 0.000 0.511 410 G N 1.702 110.439 108.800 -0.105 0.000 2.157 410 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 410 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 410 G C 0.265 175.356 174.900 0.319 0.000 0.979 410 G CA 0.592 45.770 45.100 0.130 0.000 0.650 410 G HN 0.992 nan 8.290 nan 0.000 0.529 411 R N -0.185 120.412 120.500 0.162 0.000 2.854 411 R HA 0.790 5.130 4.340 0.000 0.000 0.271 411 R C -0.238 176.212 176.300 0.249 0.000 0.996 411 R CA -0.131 56.170 56.100 0.334 0.000 0.961 411 R CB 1.956 32.398 30.300 0.235 0.000 1.182 411 R HN 0.561 nan 8.270 nan 0.000 0.479 412 A N 1.867 124.863 122.820 0.293 0.000 2.350 412 A HA 0.630 4.950 4.320 0.000 0.000 0.324 412 A C -1.434 176.129 177.584 -0.035 0.000 1.118 412 A CA -0.587 51.507 52.037 0.095 0.000 0.783 412 A CB 1.233 20.180 19.000 -0.087 0.000 1.236 412 A HN 0.478 nan 8.150 nan 0.000 0.457 413 L N 1.698 122.848 121.223 -0.121 0.000 2.356 413 L HA 0.591 4.931 4.340 0.000 0.000 0.277 413 L C -0.146 176.571 176.870 -0.255 0.000 0.996 413 L CA 0.235 54.916 54.840 -0.265 0.000 0.822 413 L CB 2.077 43.902 42.059 -0.390 0.000 1.256 413 L HN 0.630 nan 8.230 nan 0.000 0.413 414 T N 4.467 118.822 114.554 -0.331 0.000 2.794 414 T HA 0.459 4.809 4.350 0.000 0.000 0.296 414 T C -0.386 174.159 174.700 -0.258 0.000 0.949 414 T CA -0.166 61.746 62.100 -0.312 0.000 1.101 414 T CB 0.678 69.292 68.868 -0.423 0.000 0.905 414 T HN 0.361 nan 8.240 nan 0.000 0.516 415 V N 7.831 127.627 119.914 -0.196 0.000 2.304 415 V HA 0.295 4.415 4.120 0.000 0.000 0.278 415 V C -2.206 173.762 176.094 -0.209 0.000 1.018 415 V CA -2.184 60.009 62.300 -0.178 0.000 0.814 415 V CB 1.044 32.819 31.823 -0.080 0.000 1.021 415 V HN 0.672 nan 8.190 nan 0.000 0.440 416 P HA 0.026 nan 4.420 nan 0.000 0.268 416 P C -0.094 177.123 177.300 -0.138 0.000 1.208 416 P CA -0.093 62.761 63.100 -0.410 0.000 0.777 416 P CB 0.434 31.571 31.700 -0.938 0.000 0.875 417 Q N 2.860 122.641 119.800 -0.032 0.000 2.304 417 Q HA -0.181 4.159 4.340 0.000 0.000 0.315 417 Q C 0.334 176.436 176.000 0.171 0.000 1.075 417 Q CA 1.104 56.953 55.803 0.076 0.000 0.988 417 Q CB -0.582 28.191 28.738 0.059 0.000 1.146 417 Q HN 0.504 nan 8.270 nan 0.000 0.383 418 N N 0.973 119.796 118.700 0.206 0.000 2.924 418 N HA -0.260 4.480 4.740 0.000 0.000 0.210 418 N C -1.017 174.557 175.510 0.108 0.000 0.902 418 N CA 0.781 53.896 53.050 0.109 0.000 1.061 418 N CB -1.046 37.438 38.487 -0.006 0.000 0.985 418 N HN 0.513 nan 8.380 nan 0.000 0.600 419 Y N 1.628 121.922 120.300 -0.009 0.000 2.620 419 Y HA 0.293 4.843 4.550 0.000 0.000 0.330 419 Y C 0.973 176.889 175.900 0.027 0.000 1.186 419 Y CA 0.234 58.329 58.100 -0.008 0.000 1.467 419 Y CB 0.333 38.788 38.460 -0.008 0.000 1.262 419 Y HN 0.125 nan 8.280 nan 0.000 0.550 420 A N 3.869 126.756 122.820 0.111 0.000 2.354 420 A HA 0.592 4.912 4.320 0.000 0.000 0.269 420 A C -0.684 176.937 177.584 0.061 0.000 1.109 420 A CA -0.515 51.585 52.037 0.105 0.000 0.800 420 A CB 0.736 19.795 19.000 0.098 0.000 1.045 420 A HN 0.621 nan 8.150 nan 0.000 0.489 421 V N 1.124 121.016 119.914 -0.037 0.000 2.925 421 V HA 0.858 4.978 4.120 0.000 0.000 0.311 421 V C -0.302 175.846 176.094 0.090 0.000 1.104 421 V CA 0.243 62.543 62.300 -0.000 0.000 0.954 421 V CB 1.892 33.698 31.823 -0.027 0.000 1.022 421 V HN 1.803 nan 8.190 nan 0.000 0.427 422 A N 4.453 127.356 122.820 0.139 0.000 2.539 422 A HA 1.046 5.366 4.320 0.000 0.000 0.296 422 A C -0.738 176.720 177.584 -0.210 0.000 1.073 422 A CA -0.154 51.947 52.037 0.107 0.000 0.700 422 A CB 1.989 21.013 19.000 0.040 0.000 1.296 422 A HN 2.170 nan 8.150 nan 0.000 0.405 423 A N 0.953 123.323 122.820 -0.751 0.000 2.414 423 A HA 0.840 5.160 4.320 0.000 0.000 0.306 423 A C -0.779 176.414 177.584 -0.652 0.000 1.054 423 A CA -0.623 50.929 52.037 -0.807 0.000 0.724 423 A CB 1.593 19.884 19.000 -1.183 0.000 1.267 423 A HN 0.996 nan 8.150 nan 0.000 0.418 424 K N 0.942 121.071 120.400 -0.451 0.000 2.471 424 K HA 0.543 4.863 4.320 0.000 0.000 0.252 424 K C -0.498 175.910 176.600 -0.320 0.000 0.938 424 K CA -0.065 56.026 56.287 -0.327 0.000 0.796 424 K CB 1.815 34.182 32.500 -0.223 0.000 1.161 424 K HN 0.681 nan 8.250 nan 0.000 0.425 425 S N 4.311 119.864 115.700 -0.245 0.000 2.548 425 S HA 0.274 4.744 4.470 0.000 0.000 0.277 425 S C 0.496 175.025 174.600 -0.119 0.000 1.315 425 S CA -0.520 57.566 58.200 -0.191 0.000 1.050 425 S CB 0.194 63.382 63.200 -0.020 0.000 0.918 425 S HN 0.666 nan 8.310 nan 0.000 0.497 426 L N 3.590 124.746 121.223 -0.111 0.000 2.640 426 L HA 0.305 4.645 4.340 0.000 0.000 0.230 426 L C 0.476 177.342 176.870 -0.007 0.000 1.123 426 L CA -0.132 54.672 54.840 -0.060 0.000 0.900 426 L CB 0.290 42.307 42.059 -0.070 0.000 1.146 426 L HN 0.432 nan 8.230 nan 0.000 0.484 427 S N -1.101 114.618 115.700 0.031 0.000 2.638 427 S HA 0.137 4.607 4.470 0.000 0.000 0.302 427 S C 0.396 175.038 174.600 0.069 0.000 1.096 427 S CA -0.660 57.578 58.200 0.063 0.000 0.953 427 S CB 2.428 65.695 63.200 0.112 0.000 1.107 427 S HN 0.121 nan 8.310 nan 0.000 0.503 428 D N 0.906 121.337 120.400 0.052 0.000 2.149 428 D HA -0.142 4.498 4.640 0.000 0.000 0.194 428 D C 0.121 176.459 176.300 0.063 0.000 1.001 428 D CA 1.719 55.741 54.000 0.037 0.000 0.849 428 D CB 0.335 41.145 40.800 0.017 0.000 0.939 428 D HN 0.143 nan 8.370 nan 0.000 0.449 429 R N -0.679 119.878 120.500 0.096 0.000 2.574 429 R HA 0.301 4.641 4.340 0.000 0.000 0.288 429 R C -1.497 174.922 176.300 0.198 0.000 1.004 429 R CA -0.776 55.408 56.100 0.141 0.000 0.895 429 R CB 1.092 31.450 30.300 0.097 0.000 1.191 429 R HN 0.106 nan 8.270 nan 0.000 0.444 430 F N 2.164 122.154 119.950 0.067 0.000 2.449 430 F HA 0.473 5.000 4.527 0.000 0.000 0.342 430 F C -0.329 175.522 175.800 0.085 0.000 1.127 430 F CA -0.426 57.614 58.000 0.066 0.000 0.975 430 F CB 1.359 40.391 39.000 0.053 0.000 1.146 430 F HN 0.501 nan 8.300 nan 0.000 0.444 431 S N 6.186 121.563 115.700 -0.539 0.000 2.536 431 S HA 0.831 5.301 4.470 0.000 0.000 0.298 431 S C -1.364 172.795 174.600 -0.735 0.000 1.083 431 S CA -0.460 57.404 58.200 -0.560 0.000 0.995 431 S CB 1.824 64.842 63.200 -0.304 0.000 1.058 431 S HN 0.851 nan 8.310 nan 0.000 0.488 432 Y N -0.671 119.210 120.300 -0.699 0.000 2.625 432 Y HA 0.824 5.374 4.550 0.000 0.000 0.338 432 Y C -1.516 174.105 175.900 -0.465 0.000 1.123 432 Y CA -1.482 56.299 58.100 -0.533 0.000 1.046 432 Y CB 1.091 39.306 38.460 -0.408 0.000 1.299 432 Y HN 0.679 nan 8.280 nan 0.000 0.464 433 V N 2.124 121.889 119.914 -0.248 0.000 2.531 433 V HA 0.898 5.018 4.120 0.000 0.000 0.301 433 V C -0.946 174.966 176.094 -0.304 0.000 1.034 433 V CA -0.448 61.559 62.300 -0.488 0.000 0.865 433 V CB 0.942 32.146 31.823 -1.031 0.000 0.995 433 V HN 1.296 nan 8.190 nan 0.000 0.424 434 A N 6.938 129.624 122.820 -0.224 0.000 2.258 434 A HA 0.797 5.117 4.320 0.000 0.000 0.316 434 A C -0.817 176.590 177.584 -0.295 0.000 1.279 434 A CA -0.399 51.561 52.037 -0.129 0.000 0.876 434 A CB 0.249 19.298 19.000 0.081 0.000 1.170 434 A HN 0.746 nan 8.150 nan 0.000 0.520 435 F N 1.965 121.915 119.950 0.000 0.000 2.438 435 F HA 0.371 4.898 4.527 0.000 0.000 0.356 435 F C 0.839 176.634 175.800 -0.009 0.000 1.099 435 F CA 0.382 58.374 58.000 -0.014 0.000 1.185 435 F CB 1.270 40.254 39.000 -0.027 0.000 1.115 435 F HN 0.413 nan 8.300 nan 0.000 0.526 436 K N 0.983 121.471 120.400 0.146 0.000 2.345 436 K HA 0.293 4.613 4.320 0.000 0.000 0.255 436 K C 0.141 176.786 176.600 0.076 0.000 0.934 436 K CA -0.667 55.670 56.287 0.083 0.000 0.801 436 K CB 1.744 34.268 32.500 0.039 0.000 1.137 436 K HN 0.638 nan 8.250 nan 0.000 0.424 437 T N -0.667 113.919 114.554 0.053 0.000 3.535 437 T HA 0.080 4.430 4.350 0.000 0.000 0.238 437 T C 0.178 174.897 174.700 0.031 0.000 0.909 437 T CA -0.383 61.740 62.100 0.039 0.000 0.928 437 T CB -0.630 68.252 68.868 0.023 0.000 1.134 437 T HN 0.477 nan 8.240 nan 0.000 0.627 438 N N 0.517 119.237 118.700 0.034 0.000 2.591 438 N HA 0.073 4.813 4.740 0.000 0.000 0.263 438 N C -0.431 175.097 175.510 0.030 0.000 1.308 438 N CA -0.332 52.734 53.050 0.027 0.000 0.837 438 N CB 2.277 40.776 38.487 0.021 0.000 1.548 438 N HN 0.314 nan 8.380 nan 0.000 0.493 439 D N 0.324 120.741 120.400 0.029 0.000 2.333 439 D HA -0.011 4.629 4.640 0.000 0.000 0.208 439 D C -0.154 176.158 176.300 0.020 0.000 0.984 439 D CA 0.536 54.556 54.000 0.033 0.000 0.873 439 D CB 0.554 41.381 40.800 0.046 0.000 0.935 439 D HN 0.248 nan 8.370 nan 0.000 0.521 440 R N 1.232 121.739 120.500 0.011 0.000 2.868 440 R HA 0.465 4.805 4.340 0.000 0.000 0.289 440 R C -0.483 175.812 176.300 -0.007 0.000 1.443 440 R CA -0.522 55.578 56.100 -0.001 0.000 1.651 440 R CB 0.954 31.253 30.300 -0.001 0.000 1.242 440 R HN 0.059 nan 8.270 nan 0.000 0.621 441 A N 0.739 123.554 122.820 -0.010 0.000 2.491 441 A HA 0.466 4.787 4.320 0.000 0.000 0.261 441 A C 0.642 178.201 177.584 -0.041 0.000 1.101 441 A CA 0.125 52.153 52.037 -0.015 0.000 0.772 441 A CB 0.286 19.279 19.000 -0.011 0.000 1.043 441 A HN 0.498 nan 8.150 nan 0.000 0.501 442 G N 1.892 110.670 108.800 -0.037 0.000 2.379 442 G HA2 0.563 4.523 3.960 0.000 0.000 0.327 442 G HA3 0.563 4.523 3.960 0.000 0.000 0.327 442 G C -0.158 174.685 174.900 -0.095 0.000 1.145 442 G CA -0.594 44.465 45.100 -0.069 0.000 0.905 442 G HN 1.183 nan 8.290 nan 0.000 0.466 443 I N 0.253 120.726 120.570 -0.162 0.000 2.460 443 I HA 0.846 5.016 4.170 0.000 0.000 0.298 443 I C 0.087 176.033 176.117 -0.285 0.000 0.989 443 I CA -1.211 59.964 61.300 -0.208 0.000 1.173 443 I CB 2.431 40.285 38.000 -0.243 0.000 1.338 443 I HN 0.486 nan 8.210 nan 0.000 0.456 444 A N 6.068 128.594 122.820 -0.490 0.000 2.260 444 A HA 0.589 4.909 4.320 0.000 0.000 0.314 444 A C -0.092 177.331 177.584 -0.267 0.000 1.257 444 A CA -0.734 51.018 52.037 -0.476 0.000 0.871 444 A CB 0.459 18.953 19.000 -0.843 0.000 1.166 444 A HN 0.850 nan 8.150 nan 0.000 0.522 445 R N 1.971 122.421 120.500 -0.084 0.000 2.340 445 R HA 0.255 4.595 4.340 0.000 0.000 0.300 445 R C 0.166 176.527 176.300 0.102 0.000 1.069 445 R CA -0.596 55.549 56.100 0.075 0.000 0.984 445 R CB 0.626 30.986 30.300 0.100 0.000 1.003 445 R HN 0.616 nan 8.270 nan 0.000 0.459 446 L N 2.072 123.396 121.223 0.168 0.000 2.477 446 L HA 0.298 4.638 4.340 0.000 0.000 0.220 446 L C 0.367 177.309 176.870 0.120 0.000 1.106 446 L CA 0.834 55.772 54.840 0.163 0.000 0.851 446 L CB -0.160 42.015 42.059 0.194 0.000 0.994 446 L HN 0.731 nan 8.230 nan 0.000 0.462 447 A N -2.435 120.458 122.820 0.121 0.000 2.587 447 A HA 0.785 5.105 4.320 0.000 0.000 0.293 447 A C 0.025 177.670 177.584 0.102 0.000 1.087 447 A CA 0.008 52.097 52.037 0.087 0.000 0.692 447 A CB 1.210 20.251 19.000 0.069 0.000 1.291 447 A HN 0.348 nan 8.150 nan 0.000 0.407 448 G N -0.647 108.201 108.800 0.080 0.000 2.483 448 G HA2 0.215 4.175 3.960 0.000 0.000 0.521 448 G HA3 0.215 4.175 3.960 0.000 0.000 0.521 448 G C 0.628 175.566 174.900 0.063 0.000 1.278 448 G CA 0.500 45.655 45.100 0.091 0.000 0.965 448 G HN 1.328 nan 8.290 nan 0.000 0.504 449 T N 0.515 115.106 114.554 0.062 0.000 2.607 449 T HA -0.021 4.329 4.350 0.000 0.000 0.267 449 T C 2.074 176.791 174.700 0.029 0.000 1.049 449 T CA 2.720 64.838 62.100 0.030 0.000 1.162 449 T CB -0.520 68.366 68.868 0.030 0.000 0.863 449 T HN 1.768 nan 8.240 nan 0.000 0.424 450 S N 1.877 117.599 115.700 0.037 0.000 2.912 450 S HA 0.526 4.996 4.470 0.000 0.000 0.184 450 S C 0.083 174.701 174.600 0.030 0.000 1.390 450 S CA -0.896 57.319 58.200 0.025 0.000 1.088 450 S CB 0.333 63.539 63.200 0.011 0.000 1.284 450 S HN 0.436 nan 8.310 nan 0.000 0.502 451 S N 0.480 116.206 115.700 0.043 0.000 2.767 451 S HA 0.587 5.057 4.470 0.000 0.000 0.300 451 S C 1.143 175.780 174.600 0.061 0.000 1.123 451 S CA -0.743 57.491 58.200 0.056 0.000 0.992 451 S CB 0.591 63.835 63.200 0.074 0.000 1.138 451 S HN 0.147 nan 8.310 nan 0.000 0.550 452 V N 0.598 120.562 119.914 0.084 0.000 2.261 452 V HA -0.126 3.994 4.120 0.000 0.000 0.246 452 V C 2.303 178.463 176.094 0.110 0.000 1.047 452 V CA 1.816 64.178 62.300 0.104 0.000 1.015 452 V CB -1.072 30.843 31.823 0.153 0.000 0.642 452 V HN 0.773 nan 8.190 nan 0.000 0.446 453 I N 0.443 121.089 120.570 0.125 0.000 2.163 453 I HA -0.247 3.923 4.170 0.000 0.000 0.243 453 I C 2.301 178.473 176.117 0.092 0.000 1.085 453 I CA 1.601 62.983 61.300 0.137 0.000 1.347 453 I CB -0.873 37.200 38.000 0.121 0.000 1.044 453 I HN 0.327 nan 8.210 nan 0.000 0.408 454 N N 0.671 119.411 118.700 0.066 0.000 2.069 454 N HA -0.256 4.484 4.740 0.000 0.000 0.196 454 N C 1.176 176.712 175.510 0.043 0.000 1.024 454 N CA 1.958 55.035 53.050 0.046 0.000 0.869 454 N CB -0.385 38.123 38.487 0.036 0.000 1.035 454 N HN 0.475 nan 8.380 nan 0.000 0.434 455 N N 0.037 118.765 118.700 0.047 0.000 2.434 455 N HA 0.150 4.890 4.740 0.000 0.000 0.196 455 N C -0.536 174.999 175.510 0.042 0.000 1.183 455 N CA -0.076 52.997 53.050 0.038 0.000 0.849 455 N CB 0.322 38.830 38.487 0.034 0.000 0.992 455 N HN 0.151 nan 8.380 nan 0.000 0.460 456 L N 0.913 122.168 121.223 0.053 0.000 2.325 456 L HA 0.457 4.797 4.340 0.000 0.000 0.279 456 L C -2.129 174.765 176.870 0.041 0.000 1.054 456 L CA -2.272 52.597 54.840 0.050 0.000 0.804 456 L CB 1.049 43.150 42.059 0.069 0.000 1.200 456 L HN -0.194 nan 8.230 nan 0.000 0.436 457 P HA -0.054 nan 4.420 nan 0.000 0.266 457 P C 0.526 177.844 177.300 0.031 0.000 1.195 457 P CA -0.225 62.889 63.100 0.024 0.000 0.768 457 P CB 0.636 32.345 31.700 0.015 0.000 0.838 458 L N 3.189 124.430 121.223 0.029 0.000 1.997 458 L HA -0.257 4.083 4.340 0.000 0.000 0.216 458 L C 1.767 178.659 176.870 0.037 0.000 1.074 458 L CA 2.189 57.051 54.840 0.035 0.000 0.763 458 L CB -1.020 41.055 42.059 0.026 0.000 0.890 458 L HN 0.324 nan 8.230 nan 0.000 0.434 459 D N -1.290 119.125 120.400 0.024 0.000 2.117 459 D HA -0.158 4.482 4.640 0.000 0.000 0.197 459 D C 2.331 178.639 176.300 0.013 0.000 0.987 459 D CA 1.555 55.566 54.000 0.018 0.000 0.829 459 D CB -0.134 40.672 40.800 0.010 0.000 0.961 459 D HN 0.353 nan 8.370 nan 0.000 0.460 460 V N -0.880 119.038 119.914 0.007 0.000 2.515 460 V HA -0.144 3.976 4.120 0.000 0.000 0.250 460 V C 2.161 178.245 176.094 -0.017 0.000 1.058 460 V CA 1.344 63.635 62.300 -0.014 0.000 1.064 460 V CB -0.556 31.256 31.823 -0.019 0.000 0.675 460 V HN 0.051 nan 8.190 nan 0.000 0.461 461 V N 1.194 121.131 119.914 0.039 0.000 2.343 461 V HA -0.196 3.924 4.120 0.000 0.000 0.247 461 V C 3.137 179.316 176.094 0.141 0.000 1.051 461 V CA 2.368 64.742 62.300 0.123 0.000 1.036 461 V CB -1.386 30.539 31.823 0.170 0.000 0.654 461 V HN 0.717 nan 8.190 nan 0.000 0.451 462 A N -0.153 122.718 122.820 0.086 0.000 1.898 462 A HA -0.071 4.249 4.320 0.000 0.000 0.216 462 A C 2.350 179.959 177.584 0.041 0.000 1.181 462 A CA 1.987 54.070 52.037 0.077 0.000 0.620 462 A CB -0.713 18.316 19.000 0.048 0.000 0.819 462 A HN 0.578 nan 8.150 nan 0.000 0.442 463 A N -1.516 121.303 122.820 -0.002 0.000 2.066 463 A HA 0.054 4.374 4.320 0.000 0.000 0.218 463 A C 2.193 179.724 177.584 -0.087 0.000 1.157 463 A CA 1.921 53.939 52.037 -0.031 0.000 0.670 463 A CB -0.816 18.164 19.000 -0.033 0.000 0.804 463 A HN 0.411 nan 8.150 nan 0.000 0.453 464 T N -0.832 113.622 114.554 -0.168 0.000 2.809 464 T HA 0.005 4.355 4.350 0.000 0.000 0.260 464 T C 0.974 175.391 174.700 -0.471 0.000 1.039 464 T CA 1.378 63.238 62.100 -0.399 0.000 1.141 464 T CB -0.310 68.167 68.868 -0.650 0.000 0.869 464 T HN 0.463 nan 8.240 nan 0.000 0.437 465 F N 0.888 120.841 119.950 0.004 0.000 2.695 465 F HA 0.403 4.930 4.527 0.000 0.000 0.303 465 F C 0.917 176.718 175.800 0.001 0.000 1.091 465 F CA -0.686 57.315 58.000 0.003 0.000 1.300 465 F CB -0.451 38.552 39.000 0.005 0.000 1.071 465 F HN 0.021 nan 8.300 nan 0.000 0.578 466 N N 1.741 120.509 118.700 0.113 0.000 2.726 466 N HA -0.202 4.538 4.740 0.000 0.000 0.253 466 N C -1.360 174.202 175.510 0.086 0.000 1.059 466 N CA 0.331 53.425 53.050 0.074 0.000 0.701 466 N CB -1.308 37.210 38.487 0.053 0.000 0.899 466 N HN 0.320 nan 8.380 nan 0.000 0.548 467 L N 0.701 121.980 121.223 0.094 0.000 2.354 467 L HA 0.438 4.778 4.340 0.000 0.000 0.269 467 L C 1.000 177.900 176.870 0.051 0.000 1.005 467 L CA -1.011 53.873 54.840 0.074 0.000 0.819 467 L CB 1.662 43.775 42.059 0.090 0.000 1.311 467 L HN 0.205 nan 8.230 nan 0.000 0.423 468 Q N 0.934 120.755 119.800 0.034 0.000 2.524 468 Q HA 0.093 4.433 4.340 0.000 0.000 0.246 468 Q C 0.843 176.860 176.000 0.028 0.000 1.063 468 Q CA 0.010 55.828 55.803 0.025 0.000 0.945 468 Q CB 0.899 29.647 28.738 0.017 0.000 1.292 468 Q HN 0.448 nan 8.270 nan 0.000 0.518 469 R N 1.070 121.583 120.500 0.022 0.000 2.083 469 R HA -0.201 4.139 4.340 0.000 0.000 0.237 469 R C 1.791 178.103 176.300 0.019 0.000 1.137 469 R CA 1.858 57.971 56.100 0.022 0.000 0.951 469 R CB -0.370 29.940 30.300 0.016 0.000 0.851 469 R HN 0.745 nan 8.270 nan 0.000 0.434 470 N N 1.183 119.891 118.700 0.013 0.000 2.094 470 N HA -0.229 4.511 4.740 0.000 0.000 0.191 470 N C 1.392 176.907 175.510 0.008 0.000 1.023 470 N CA 1.602 54.657 53.050 0.009 0.000 0.857 470 N CB -0.484 38.006 38.487 0.005 0.000 1.013 470 N HN 0.441 nan 8.380 nan 0.000 0.426 471 E N 1.013 121.220 120.200 0.012 0.000 2.106 471 E HA -0.014 4.336 4.350 0.000 0.000 0.192 471 E C 2.172 178.778 176.600 0.011 0.000 0.984 471 E CA 1.004 57.409 56.400 0.008 0.000 0.806 471 E CB -0.146 29.561 29.700 0.011 0.000 0.750 471 E HN 0.497 nan 8.360 nan 0.000 0.458 472 A N 1.675 124.512 122.820 0.028 0.000 1.902 472 A HA -0.207 4.113 4.320 0.000 0.000 0.217 472 A C 2.067 179.665 177.584 0.025 0.000 1.181 472 A CA 1.313 53.375 52.037 0.041 0.000 0.623 472 A CB -0.376 18.660 19.000 0.061 0.000 0.818 472 A HN 0.082 nan 8.150 nan 0.000 0.443 473 R N -0.640 119.870 120.500 0.016 0.000 2.081 473 R HA -0.156 4.184 4.340 0.000 0.000 0.235 473 R C 2.506 178.804 176.300 -0.002 0.000 1.131 473 R CA 1.588 57.693 56.100 0.008 0.000 0.960 473 R CB -0.399 29.904 30.300 0.004 0.000 0.856 473 R HN 0.677 nan 8.270 nan 0.000 0.436 474 Q N 0.455 120.252 119.800 -0.005 0.000 2.002 474 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 474 Q C 2.194 178.182 176.000 -0.020 0.000 0.988 474 Q CA 1.381 57.175 55.803 -0.014 0.000 0.843 474 Q CB -0.264 28.465 28.738 -0.015 0.000 0.908 474 Q HN 0.159 nan 8.270 nan 0.000 0.420 475 L N 1.351 122.560 121.223 -0.024 0.000 2.081 475 L HA -0.236 4.104 4.340 0.000 0.000 0.212 475 L C 2.000 178.857 176.870 -0.022 0.000 1.080 475 L CA 1.860 56.675 54.840 -0.041 0.000 0.754 475 L CB -0.309 41.710 42.059 -0.066 0.000 0.893 475 L HN 0.085 nan 8.230 nan 0.000 0.433 476 K N -1.725 118.672 120.400 -0.004 0.000 2.031 476 K HA 0.004 4.324 4.320 0.000 0.000 0.205 476 K C 1.775 178.370 176.600 -0.007 0.000 1.049 476 K CA 1.593 57.883 56.287 0.005 0.000 0.939 476 K CB -0.004 32.504 32.500 0.014 0.000 0.717 476 K HN 0.269 nan 8.250 nan 0.000 0.438 477 S N 0.344 116.034 115.700 -0.016 0.000 2.526 477 S HA 0.082 4.552 4.470 0.000 0.000 0.220 477 S C 1.042 175.614 174.600 -0.046 0.000 1.017 477 S CA -0.211 57.971 58.200 -0.031 0.000 0.930 477 S CB 0.204 63.387 63.200 -0.028 0.000 0.856 477 S HN 0.217 nan 8.310 nan 0.000 0.497 478 N N 2.855 121.534 118.700 -0.036 0.000 2.272 478 N HA -0.031 4.709 4.740 0.000 0.000 0.185 478 N C 0.409 175.888 175.510 -0.052 0.000 1.014 478 N CA 0.841 53.867 53.050 -0.039 0.000 0.870 478 N CB -0.245 38.227 38.487 -0.025 0.000 0.975 478 N HN 0.270 nan 8.380 nan 0.000 0.433 479 N N 0.391 119.064 118.700 -0.045 0.000 2.457 479 N HA 0.210 4.950 4.740 0.000 0.000 0.250 479 N C -2.303 173.131 175.510 -0.126 0.000 0.982 479 N CA -1.964 51.059 53.050 -0.046 0.000 0.941 479 N CB 1.578 40.084 38.487 0.032 0.000 1.120 479 N HN -0.067 nan 8.380 nan 0.000 0.505 480 P HA 0.218 nan 4.420 nan 0.000 0.255 480 P C -0.665 176.350 177.300 -0.475 0.000 1.248 480 P CA 0.264 63.095 63.100 -0.448 0.000 0.807 480 P CB 0.038 31.357 31.700 -0.634 0.000 1.150 481 F N -0.307 119.643 119.950 0.000 0.000 2.399 481 F HA 0.405 4.932 4.527 0.000 0.000 0.328 481 F C 1.891 177.708 175.800 0.028 0.000 1.084 481 F CA -0.732 57.271 58.000 0.004 0.000 1.053 481 F CB 0.962 39.956 39.000 -0.010 0.000 1.209 481 F HN -0.397 nan 8.300 nan 0.000 0.502 482 K N 0.662 121.209 120.400 0.244 0.000 1.975 482 K HA -0.072 4.248 4.320 0.000 0.000 0.210 482 K C 1.262 178.009 176.600 0.246 0.000 1.041 482 K CA 1.564 57.961 56.287 0.183 0.000 0.942 482 K CB -0.094 32.493 32.500 0.144 0.000 0.729 482 K HN 0.614 nan 8.250 nan 0.000 0.439 483 F N -0.146 119.836 119.950 0.053 0.000 2.699 483 F HA 0.286 4.813 4.527 0.000 0.000 0.295 483 F C -0.354 175.488 175.800 0.070 0.000 1.052 483 F CA -0.423 57.589 58.000 0.018 0.000 1.239 483 F CB 0.573 39.538 39.000 -0.057 0.000 1.018 483 F HN -0.187 nan 8.300 nan 0.000 0.627 484 L N 1.187 122.404 121.223 -0.009 0.000 2.322 484 L HA 0.539 4.879 4.340 0.000 0.000 0.279 484 L C -0.599 176.165 176.870 -0.177 0.000 1.036 484 L CA -1.053 53.694 54.840 -0.156 0.000 0.807 484 L CB 1.535 43.504 42.059 -0.151 0.000 1.226 484 L HN -0.111 nan 8.230 nan 0.000 0.433 485 V N 4.964 124.753 119.914 -0.208 0.000 2.483 485 V HA 0.668 4.788 4.120 0.000 0.000 0.297 485 V C -2.499 173.431 176.094 -0.273 0.000 1.027 485 V CA -2.049 60.117 62.300 -0.224 0.000 0.855 485 V CB 2.099 33.897 31.823 -0.041 0.000 0.995 485 V HN 0.619 nan 8.190 nan 0.000 0.424 486 P HA 0.284 nan 4.420 nan 0.000 0.269 486 P C -0.088 177.136 177.300 -0.127 0.000 1.215 486 P CA 0.277 63.217 63.100 -0.266 0.000 0.780 486 P CB 0.576 32.093 31.700 -0.304 0.000 0.898 487 A N 3.273 126.045 122.820 -0.080 0.000 2.366 487 A HA 0.347 4.667 4.320 0.000 0.000 0.250 487 A C 0.428 177.996 177.584 -0.026 0.000 1.099 487 A CA 0.199 52.208 52.037 -0.047 0.000 0.794 487 A CB -0.014 18.968 19.000 -0.030 0.000 1.056 487 A HN 0.532 nan 8.150 nan 0.000 0.499 488 R N -0.322 120.168 120.500 -0.017 0.000 2.810 488 R HA 0.594 4.934 4.340 0.000 0.000 0.245 488 R C -0.406 175.892 176.300 -0.004 0.000 1.168 488 R CA -0.832 55.266 56.100 -0.004 0.000 1.096 488 R CB -0.002 30.298 30.300 -0.001 0.000 1.259 488 R HN 0.662 nan 8.270 nan 0.000 0.518 489 E N 0.000 120.201 120.200 0.001 0.000 2.725 489 E HA 0.000 4.350 4.350 0.000 0.000 0.291 489 E CA 0.000 56.400 56.400 0.000 0.000 0.976 489 E CB 0.000 29.702 29.700 0.003 0.000 0.812 489 E HN 0.000 nan 8.360 nan 0.000 0.440