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_B DATA FIRST_RESID 7 DATA SEQUENCE QNEcQLERLD ALEPDNRIES EGGLIETWNP NNKQFRcAGV ALSRATLQRN DATA SEQUENCE ALRRPYYSNA PQEIFIQQGN GYFGMVFPGc PETFXXXXXX XXXXXXXXXD DATA SEQUENCE RHQKVNRFRE GDIIAVPTGI VFWMYNDQDT PVIAVSLTDI RSSNNQLDQM DATA SEQUENCE PRRFYLAGNH EQEFLQYQHQ XXXXXXQENE GNNIFSGFKR DFLEDAFNVN DATA SEQUENCE RHIVDRLQGR NEDEEKGAIV KVKGGLSIIS PXXXXXXXXX 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 AR 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 0.000 176.005 176.000 0.009 0.000 1.003 7 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 7 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 8 N N 0.099 118.805 118.700 0.011 0.000 2.571 8 N HA 0.127 4.867 4.740 0.000 0.000 0.298 8 N C -0.775 174.741 175.510 0.011 0.000 1.671 8 N CA 0.119 53.177 53.050 0.013 0.000 0.900 8 N CB 0.900 39.397 38.487 0.016 0.000 1.365 8 N HN 0.558 nan 8.380 nan 0.000 0.493 9 E N -0.648 119.555 120.200 0.004 0.000 2.396 9 E HA -0.055 4.295 4.350 0.000 0.000 0.200 9 E C 0.718 177.310 176.600 -0.014 0.000 1.023 9 E CA 0.808 57.208 56.400 -0.001 0.000 0.857 9 E CB -0.058 29.639 29.700 -0.005 0.000 0.775 9 E HN 0.302 nan 8.360 nan 0.000 0.525 10 c N 0.268 118.862 118.600 -0.010 0.000 3.183 10 c HA 0.145 4.715 4.570 0.000 0.000 0.285 10 c C 0.557 174.667 174.090 0.034 0.000 1.313 10 c CA -0.489 55.826 56.329 -0.024 0.000 1.711 10 c CB -0.448 42.036 42.510 -0.044 0.000 2.135 10 c HN 0.350 nan 8.230 nan 0.000 0.651 11 Q N 1.547 121.373 119.800 0.045 0.000 2.962 11 Q HA 0.238 4.578 4.340 0.000 0.000 0.251 11 Q C -0.769 175.275 176.000 0.073 0.000 1.380 11 Q CA 0.474 56.319 55.803 0.069 0.000 0.926 11 Q CB -0.047 28.717 28.738 0.044 0.000 1.704 11 Q HN 0.632 nan 8.270 nan 0.000 0.563 12 L N 1.690 122.981 121.223 0.114 0.000 2.264 12 L HA 0.160 4.500 4.340 0.000 0.000 0.289 12 L C 1.081 178.030 176.870 0.131 0.000 1.044 12 L CA -0.327 54.572 54.840 0.100 0.000 0.807 12 L CB 1.023 43.121 42.059 0.065 0.000 1.192 12 L HN 0.337 nan 8.230 nan 0.000 0.425 13 E N 2.532 122.782 120.200 0.083 0.000 2.431 13 E HA 0.108 4.458 4.350 0.000 0.000 0.200 13 E C 0.292 176.934 176.600 0.070 0.000 0.995 13 E CA 0.240 56.679 56.400 0.065 0.000 0.915 13 E CB 0.733 30.456 29.700 0.038 0.000 0.930 13 E HN 0.443 nan 8.360 nan 0.000 0.496 14 R N 0.564 121.112 120.500 0.080 0.000 2.673 14 R HA 0.486 4.826 4.340 0.000 0.000 0.281 14 R C -1.451 174.914 176.300 0.108 0.000 0.991 14 R CA -0.441 55.714 56.100 0.092 0.000 0.896 14 R CB 1.152 31.494 30.300 0.070 0.000 1.201 14 R HN -0.065 nan 8.270 nan 0.000 0.457 15 L N 2.688 124.011 121.223 0.168 0.000 2.381 15 L HA 0.492 4.832 4.340 0.000 0.000 0.268 15 L C -0.767 176.255 176.870 0.253 0.000 0.997 15 L CA -0.958 53.967 54.840 0.143 0.000 0.818 15 L CB 2.430 44.546 42.059 0.096 0.000 1.310 15 L HN 0.582 nan 8.230 nan 0.000 0.416 16 D N 1.845 122.323 120.400 0.130 0.000 2.362 16 D HA 0.436 5.076 4.640 0.000 0.000 0.247 16 D C -0.495 175.860 176.300 0.092 0.000 1.050 16 D CA -0.320 53.794 54.000 0.191 0.000 0.839 16 D CB 2.578 43.471 40.800 0.155 0.000 1.283 16 D HN 0.531 nan 8.370 nan 0.000 0.477 17 A N 3.371 126.297 122.820 0.177 0.000 2.350 17 A HA 0.444 4.764 4.320 0.000 0.000 0.293 17 A C -0.174 177.538 177.584 0.214 0.000 1.231 17 A CA -0.162 51.936 52.037 0.102 0.000 0.883 17 A CB -0.102 18.991 19.000 0.155 0.000 1.133 17 A HN 0.504 nan 8.150 nan 0.000 0.533 18 L N 2.894 124.295 121.223 0.297 0.000 2.346 18 L HA 0.389 4.729 4.340 0.000 0.000 0.276 18 L C 0.385 177.602 176.870 0.578 0.000 1.006 18 L CA -0.638 54.451 54.840 0.416 0.000 0.817 18 L CB 1.696 44.072 42.059 0.528 0.000 1.272 18 L HN 0.687 nan 8.230 nan 0.000 0.421 19 E N 2.648 123.040 120.200 0.319 0.000 2.392 19 E HA 0.219 4.569 4.350 0.000 0.000 0.256 19 E C -2.270 174.153 176.600 -0.296 0.000 1.145 19 E CA -1.643 54.853 56.400 0.161 0.000 0.929 19 E CB 0.396 30.130 29.700 0.057 0.000 0.998 19 E HN 0.278 nan 8.360 nan 0.000 0.442 20 P HA -0.072 nan 4.420 nan 0.000 0.267 20 P C 0.014 176.933 177.300 -0.635 0.000 1.201 20 P CA 0.305 62.475 63.100 -1.550 0.000 0.775 20 P CB 0.512 31.510 31.700 -1.170 0.000 0.854 21 D N 0.195 120.330 120.400 -0.443 0.000 2.213 21 D HA 0.014 4.654 4.640 0.000 0.000 0.205 21 D C 0.150 176.407 176.300 -0.072 0.000 0.961 21 D CA 1.441 55.370 54.000 -0.119 0.000 0.853 21 D CB 0.183 41.013 40.800 0.049 0.000 0.967 21 D HN 0.419 nan 8.370 nan 0.000 0.496 22 N N 0.348 118.992 118.700 -0.093 0.000 2.277 22 N HA 0.330 5.070 4.740 0.000 0.000 0.286 22 N C -0.813 174.617 175.510 -0.133 0.000 1.140 22 N CA -0.458 52.540 53.050 -0.087 0.000 0.799 22 N CB 2.553 41.000 38.487 -0.067 0.000 1.596 22 N HN -0.129 nan 8.380 nan 0.000 0.473 23 R N 0.968 121.395 120.500 -0.121 0.000 2.514 23 R HA 0.628 4.968 4.340 0.000 0.000 0.301 23 R C -0.390 175.837 176.300 -0.121 0.000 0.962 23 R CA -0.507 55.520 56.100 -0.121 0.000 0.882 23 R CB 1.787 32.029 30.300 -0.096 0.000 1.143 23 R HN 0.472 nan 8.270 nan 0.000 0.452 24 I N 2.753 123.244 120.570 -0.133 0.000 2.411 24 I HA 0.188 4.358 4.170 0.000 0.000 0.284 24 I C -0.049 175.991 176.117 -0.128 0.000 1.012 24 I CA -0.578 60.639 61.300 -0.138 0.000 1.119 24 I CB 1.657 39.554 38.000 -0.172 0.000 1.261 24 I HN 0.438 nan 8.210 nan 0.000 0.448 25 E N 5.468 125.604 120.200 -0.107 0.000 2.259 25 E HA 0.381 4.731 4.350 0.000 0.000 0.281 25 E C -0.456 176.078 176.600 -0.109 0.000 1.027 25 E CA -0.324 56.021 56.400 -0.092 0.000 0.838 25 E CB 1.656 31.316 29.700 -0.067 0.000 1.066 25 E HN 0.619 nan 8.360 nan 0.000 0.401 26 S N 0.862 116.497 115.700 -0.108 0.000 2.715 26 S HA 0.158 4.628 4.470 0.000 0.000 0.307 26 S C 0.999 175.558 174.600 -0.069 0.000 1.119 26 S CA -0.932 57.197 58.200 -0.118 0.000 0.937 26 S CB 1.984 65.078 63.200 -0.177 0.000 1.150 26 S HN 0.721 nan 8.310 nan 0.000 0.521 27 E N 0.703 120.868 120.200 -0.057 0.000 2.114 27 E HA -0.183 4.167 4.350 0.000 0.000 0.199 27 E C 1.373 177.966 176.600 -0.012 0.000 1.008 27 E CA 1.681 58.064 56.400 -0.028 0.000 0.810 27 E CB -0.766 28.924 29.700 -0.018 0.000 0.739 27 E HN 0.870 nan 8.360 nan 0.000 0.456 28 G N -1.031 107.765 108.800 -0.007 0.000 3.159 28 G HA2 0.442 4.402 3.960 0.000 0.000 0.232 28 G HA3 0.442 4.402 3.960 0.000 0.000 0.232 28 G C 0.231 175.140 174.900 0.014 0.000 1.116 28 G CA 0.257 45.367 45.100 0.017 0.000 0.767 28 G HN 0.530 nan 8.290 nan 0.000 0.547 29 G N -0.644 108.151 108.800 -0.009 0.000 2.512 29 G HA2 0.479 4.439 3.960 0.000 0.000 0.186 29 G HA3 0.479 4.439 3.960 0.000 0.000 0.186 29 G C -2.255 172.625 174.900 -0.033 0.000 1.189 29 G CA -0.258 44.837 45.100 -0.008 0.000 0.994 29 G HN 0.771 nan 8.290 nan 0.000 0.506 30 L N -0.035 121.167 121.223 -0.035 0.000 2.565 30 L HA 0.764 5.104 4.340 0.000 0.000 0.261 30 L C -1.649 175.184 176.870 -0.062 0.000 0.932 30 L CA -0.475 54.332 54.840 -0.055 0.000 0.878 30 L CB 1.877 43.914 42.059 -0.037 0.000 1.333 30 L HN 0.547 nan 8.230 nan 0.000 0.409 31 I N 3.757 124.267 120.570 -0.100 0.000 2.389 31 I HA 0.425 4.595 4.170 0.000 0.000 0.288 31 I C -0.529 175.508 176.117 -0.134 0.000 0.999 31 I CA -0.440 60.792 61.300 -0.113 0.000 1.129 31 I CB 1.758 39.664 38.000 -0.157 0.000 1.288 31 I HN 0.584 nan 8.210 nan 0.000 0.444 32 E N 4.764 124.893 120.200 -0.119 0.000 2.151 32 E HA 0.436 4.786 4.350 0.000 0.000 0.275 32 E C -0.649 175.850 176.600 -0.168 0.000 0.936 32 E CA -0.652 55.644 56.400 -0.173 0.000 0.777 32 E CB 1.929 31.503 29.700 -0.211 0.000 1.108 32 E HN 0.593 nan 8.360 nan 0.000 0.401 33 T N -0.640 113.809 114.554 -0.174 0.000 2.885 33 T HA 0.400 4.750 4.350 0.000 0.000 0.285 33 T C -0.427 174.240 174.700 -0.055 0.000 1.019 33 T CA -0.929 61.154 62.100 -0.029 0.000 1.010 33 T CB 1.024 69.895 68.868 0.006 0.000 1.022 33 T HN 0.360 nan 8.240 nan 0.000 0.466 34 W N 1.924 123.172 121.300 -0.086 0.000 2.381 34 W HA 0.318 4.978 4.660 0.000 0.000 0.329 34 W C 0.585 176.885 176.519 -0.365 0.000 1.157 34 W CA -0.652 56.575 57.345 -0.197 0.000 1.240 34 W CB 1.249 30.444 29.460 -0.442 0.000 1.199 34 W HN 0.651 nan 8.180 nan 0.000 0.579 35 N N 4.641 123.248 118.700 -0.154 0.000 2.416 35 N HA 0.021 4.761 4.740 0.000 0.000 0.265 35 N C -1.279 173.972 175.510 -0.431 0.000 1.195 35 N CA -1.364 51.334 53.050 -0.586 0.000 0.943 35 N CB 1.060 39.457 38.487 -0.150 0.000 1.115 35 N HN 0.070 nan 8.380 nan 0.000 0.481 36 P HA -0.030 nan 4.420 nan 0.000 0.237 36 P C -0.175 177.052 177.300 -0.120 0.000 1.178 36 P CA 0.915 63.821 63.100 -0.324 0.000 0.766 36 P CB 0.202 31.673 31.700 -0.381 0.000 0.876 37 N N -0.459 118.178 118.700 -0.105 0.000 2.398 37 N HA 0.009 4.749 4.740 0.000 0.000 0.188 37 N C 0.138 175.695 175.510 0.078 0.000 1.122 37 N CA -0.184 52.875 53.050 0.015 0.000 0.866 37 N CB -0.518 38.008 38.487 0.065 0.000 0.970 37 N HN 0.255 nan 8.380 nan 0.000 0.462 38 N N 1.704 120.483 118.700 0.131 0.000 2.440 38 N HA -0.034 4.706 4.740 0.000 0.000 0.265 38 N C 0.872 176.459 175.510 0.127 0.000 1.239 38 N CA -0.117 53.039 53.050 0.177 0.000 0.909 38 N CB 0.941 39.621 38.487 0.321 0.000 1.066 38 N HN 0.135 nan 8.380 nan 0.000 0.474 39 K N 2.363 122.805 120.400 0.069 0.000 2.090 39 K HA -0.415 3.905 4.320 0.000 0.000 0.218 39 K C 1.803 178.391 176.600 -0.022 0.000 1.055 39 K CA 1.848 58.151 56.287 0.026 0.000 0.941 39 K CB -0.047 32.464 32.500 0.019 0.000 0.722 39 K HN 0.590 nan 8.250 nan 0.000 0.458 40 Q N -0.832 118.922 119.800 -0.075 0.000 2.142 40 Q HA -0.238 4.102 4.340 0.000 0.000 0.213 40 Q C 1.885 177.694 176.000 -0.318 0.000 1.004 40 Q CA 2.563 58.218 55.803 -0.247 0.000 0.883 40 Q CB -0.160 28.349 28.738 -0.382 0.000 0.939 40 Q HN 0.365 nan 8.270 nan 0.000 0.413 41 F N -0.802 119.111 119.950 -0.060 0.000 2.335 41 F HA 0.088 4.615 4.527 0.000 0.000 0.296 41 F C 2.414 178.162 175.800 -0.087 0.000 1.091 41 F CA 0.587 58.535 58.000 -0.087 0.000 1.399 41 F CB -0.086 38.860 39.000 -0.091 0.000 1.067 41 F HN -0.037 nan 8.300 nan 0.000 0.520 42 R N -0.612 119.945 120.500 0.095 0.000 2.081 42 R HA -0.203 4.137 4.340 0.000 0.000 0.235 42 R C 2.401 178.697 176.300 -0.007 0.000 1.131 42 R CA 1.554 57.672 56.100 0.030 0.000 0.960 42 R CB -0.996 29.319 30.300 0.025 0.000 0.856 42 R HN 0.431 nan 8.270 nan 0.000 0.436 43 c N 0.164 118.744 118.600 -0.034 0.000 2.436 43 c HA -0.060 4.510 4.570 0.000 0.000 0.277 43 c C 2.842 176.888 174.090 -0.073 0.000 1.241 43 c CA 1.192 57.482 56.329 -0.065 0.000 1.721 43 c CB -0.955 41.490 42.510 -0.109 0.000 2.043 43 c HN 0.578 nan 8.230 nan 0.000 0.472 44 A N -0.723 122.045 122.820 -0.086 0.000 2.019 44 A HA 0.273 4.593 4.320 0.000 0.000 0.219 44 A C 2.002 179.565 177.584 -0.035 0.000 1.164 44 A CA 1.957 53.949 52.037 -0.075 0.000 0.644 44 A CB -1.254 17.694 19.000 -0.086 0.000 0.805 44 A HN 1.896 nan 8.150 nan 0.000 0.449 45 G N -1.550 107.239 108.800 -0.017 0.000 2.182 45 G HA2 0.022 3.982 3.960 0.000 0.000 0.248 45 G HA3 0.022 3.982 3.960 0.000 0.000 0.248 45 G C 0.193 175.076 174.900 -0.029 0.000 1.042 45 G CA 0.769 45.856 45.100 -0.021 0.000 0.775 45 G HN 1.969 nan 8.290 nan 0.000 0.501 46 V N -3.987 115.925 119.914 -0.004 0.000 3.130 46 V HA 1.029 5.149 4.120 0.000 0.000 0.310 46 V C 0.004 176.043 176.094 -0.091 0.000 1.158 46 V CA -0.476 61.797 62.300 -0.045 0.000 1.029 46 V CB 1.931 33.737 31.823 -0.028 0.000 1.057 46 V HN 1.927 nan 8.190 nan 0.000 0.436 47 A N 2.387 125.073 122.820 -0.224 0.000 2.380 47 A HA 0.920 5.240 4.320 0.000 0.000 0.315 47 A C -1.094 176.305 177.584 -0.307 0.000 1.101 47 A CA -0.832 50.988 52.037 -0.362 0.000 0.771 47 A CB 1.766 20.441 19.000 -0.542 0.000 1.287 47 A HN 1.185 nan 8.150 nan 0.000 0.436 48 L N 1.943 122.956 121.223 -0.349 0.000 2.385 48 L HA 0.691 5.031 4.340 0.000 0.000 0.273 48 L C -0.169 176.811 176.870 0.184 0.000 0.990 48 L CA -0.222 54.450 54.840 -0.280 0.000 0.821 48 L CB 2.066 43.699 42.059 -0.711 0.000 1.279 48 L HN 1.041 nan 8.230 nan 0.000 0.412 49 S N 4.234 120.035 115.700 0.169 0.000 2.651 49 S HA 0.733 5.203 4.470 0.000 0.000 0.279 49 S C -0.970 173.757 174.600 0.212 0.000 1.148 49 S CA -0.937 57.427 58.200 0.273 0.000 0.837 49 S CB 2.752 66.023 63.200 0.119 0.000 1.138 49 S HN 0.716 nan 8.310 nan 0.000 0.478 50 R N 0.393 120.990 120.500 0.162 0.000 2.510 50 R HA 0.667 5.007 4.340 0.000 0.000 0.294 50 R C -1.265 175.062 176.300 0.045 0.000 1.056 50 R CA -0.416 55.754 56.100 0.116 0.000 0.918 50 R CB 1.534 31.940 30.300 0.176 0.000 1.187 50 R HN 1.012 nan 8.270 nan 0.000 0.437 51 A N 2.756 125.604 122.820 0.048 0.000 2.305 51 A HA 0.589 4.909 4.320 0.000 0.000 0.322 51 A C -0.708 176.907 177.584 0.051 0.000 1.187 51 A CA -0.458 51.600 52.037 0.036 0.000 0.825 51 A CB 1.589 20.622 19.000 0.056 0.000 1.164 51 A HN 0.623 nan 8.150 nan 0.000 0.498 52 T N 3.475 118.051 114.554 0.038 0.000 2.786 52 T HA 0.521 4.871 4.350 0.000 0.000 0.283 52 T C -0.477 174.253 174.700 0.049 0.000 0.992 52 T CA -0.158 61.971 62.100 0.048 0.000 0.954 52 T CB 0.441 69.331 68.868 0.037 0.000 0.934 52 T HN 0.453 nan 8.240 nan 0.000 0.440 53 L N 3.770 125.034 121.223 0.068 0.000 2.280 53 L HA 0.424 4.764 4.340 0.000 0.000 0.287 53 L C 0.562 177.462 176.870 0.050 0.000 1.023 53 L CA -1.127 53.756 54.840 0.072 0.000 0.819 53 L CB 1.127 43.252 42.059 0.110 0.000 1.212 53 L HN 0.421 nan 8.230 nan 0.000 0.420 54 Q N 2.425 122.247 119.800 0.037 0.000 2.500 54 Q HA 0.149 4.489 4.340 0.000 0.000 0.215 54 Q C 0.198 176.205 176.000 0.011 0.000 1.062 54 Q CA -0.350 55.467 55.803 0.023 0.000 0.996 54 Q CB 0.739 29.490 28.738 0.021 0.000 1.239 54 Q HN 0.474 nan 8.270 nan 0.000 0.578 55 R N 1.265 121.765 120.500 -0.000 0.000 2.504 55 R HA -0.184 4.156 4.340 0.000 0.000 0.291 55 R C -0.330 175.968 176.300 -0.004 0.000 0.974 55 R CA 0.854 56.942 56.100 -0.020 0.000 1.077 55 R CB -0.376 29.920 30.300 -0.007 0.000 0.926 55 R HN 0.756 nan 8.270 nan 0.000 0.407 56 N N 0.839 119.503 118.700 -0.060 0.000 2.725 56 N HA -0.247 4.493 4.740 0.000 0.000 0.249 56 N C -1.037 174.600 175.510 0.212 0.000 1.103 56 N CA 0.477 53.563 53.050 0.060 0.000 0.707 56 N CB -0.472 38.110 38.487 0.158 0.000 1.043 56 N HN 0.730 nan 8.380 nan 0.000 0.553 57 A N 0.557 123.445 122.820 0.113 0.000 2.303 57 A HA 0.685 5.005 4.320 0.000 0.000 0.317 57 A C -0.051 177.726 177.584 0.321 0.000 1.149 57 A CA -0.414 51.732 52.037 0.183 0.000 0.822 57 A CB 1.106 20.168 19.000 0.103 0.000 1.131 57 A HN 0.261 nan 8.150 nan 0.000 0.493 58 L N 2.295 123.694 121.223 0.293 0.000 2.342 58 L HA 0.483 4.823 4.340 0.000 0.000 0.276 58 L C -0.022 176.994 176.870 0.244 0.000 0.997 58 L CA -0.747 54.289 54.840 0.327 0.000 0.838 58 L CB 1.179 43.360 42.059 0.203 0.000 1.224 58 L HN 0.938 nan 8.230 nan 0.000 0.416 59 R N 4.979 125.650 120.500 0.285 0.000 2.345 59 R HA 0.168 4.508 4.340 0.000 0.000 0.331 59 R C -0.130 176.377 176.300 0.346 0.000 1.067 59 R CA -0.085 56.185 56.100 0.284 0.000 0.962 59 R CB 0.204 30.681 30.300 0.294 0.000 0.987 59 R HN 0.560 nan 8.270 nan 0.000 0.451 60 R N 5.198 125.896 120.500 0.331 0.000 2.694 60 R HA 0.131 4.471 4.340 0.000 0.000 0.268 60 R C -2.069 174.523 176.300 0.487 0.000 1.061 60 R CA -1.623 54.683 56.100 0.344 0.000 1.133 60 R CB 0.140 30.618 30.300 0.298 0.000 1.020 60 R HN 0.494 nan 8.270 nan 0.000 0.475 61 P HA -0.090 nan 4.420 nan 0.000 0.261 61 P C -1.373 176.177 177.300 0.417 0.000 1.183 61 P CA 0.756 64.086 63.100 0.384 0.000 0.761 61 P CB 0.127 32.001 31.700 0.290 0.000 0.785 62 Y N 2.604 123.007 120.300 0.172 0.000 2.597 62 Y HA 0.728 5.278 4.550 0.000 0.000 0.340 62 Y C -1.249 174.734 175.900 0.139 0.000 1.097 62 Y CA -1.802 56.264 58.100 -0.056 0.000 1.037 62 Y CB 0.983 39.038 38.460 -0.675 0.000 1.305 62 Y HN 0.473 nan 8.280 nan 0.000 0.463 63 Y N -0.389 119.919 120.300 0.015 0.000 2.602 63 Y HA 0.873 5.423 4.550 0.000 0.000 0.342 63 Y C -0.692 175.330 175.900 0.203 0.000 1.029 63 Y CA -1.262 56.813 58.100 -0.042 0.000 1.080 63 Y CB 1.964 40.377 38.460 -0.077 0.000 1.284 63 Y HN 0.797 nan 8.280 nan 0.000 0.485 64 S N 0.255 116.095 115.700 0.234 0.000 2.570 64 S HA 0.253 4.723 4.470 0.000 0.000 0.286 64 S C -0.077 174.640 174.600 0.194 0.000 1.099 64 S CA -0.851 57.496 58.200 0.244 0.000 0.913 64 S CB 0.840 64.158 63.200 0.196 0.000 1.085 64 S HN 0.900 nan 8.310 nan 0.000 0.480 65 N N 1.833 120.657 118.700 0.206 0.000 2.434 65 N HA 0.230 4.970 4.740 0.000 0.000 0.196 65 N C -0.123 175.430 175.510 0.071 0.000 1.183 65 N CA 0.057 53.185 53.050 0.130 0.000 0.849 65 N CB 0.033 38.620 38.487 0.167 0.000 0.992 65 N HN 0.562 nan 8.380 nan 0.000 0.460 66 A N 0.323 123.177 122.820 0.057 0.000 2.609 66 A HA 0.631 4.951 4.320 0.000 0.000 0.291 66 A C -2.985 174.605 177.584 0.010 0.000 1.096 66 A CA -1.397 50.653 52.037 0.022 0.000 0.684 66 A CB 1.292 20.286 19.000 -0.009 0.000 1.282 66 A HN 0.015 nan 8.150 nan 0.000 0.412 67 P HA 0.250 nan 4.420 nan 0.000 0.269 67 P C -0.991 176.285 177.300 -0.041 0.000 1.209 67 P CA 0.384 63.480 63.100 -0.006 0.000 0.776 67 P CB 0.461 32.171 31.700 0.018 0.000 0.876 68 Q N 0.656 120.411 119.800 -0.074 0.000 2.365 68 Q HA 0.420 4.760 4.340 0.000 0.000 0.269 68 Q C -0.594 175.337 176.000 -0.116 0.000 1.061 68 Q CA -0.603 55.132 55.803 -0.115 0.000 0.816 68 Q CB 2.487 31.128 28.738 -0.160 0.000 1.325 68 Q HN 0.417 nan 8.270 nan 0.000 0.446 69 E N 2.991 123.132 120.200 -0.098 0.000 2.165 69 E HA 0.425 4.775 4.350 0.000 0.000 0.266 69 E C -1.282 175.319 176.600 0.002 0.000 0.889 69 E CA -0.377 56.015 56.400 -0.014 0.000 0.756 69 E CB 1.010 30.779 29.700 0.116 0.000 1.131 69 E HN 0.506 nan 8.360 nan 0.000 0.411 70 I N 4.678 125.243 120.570 -0.009 0.000 2.406 70 I HA 0.314 4.484 4.170 0.000 0.000 0.290 70 I C -0.822 175.389 176.117 0.157 0.000 0.999 70 I CA -0.957 60.346 61.300 0.006 0.000 1.124 70 I CB 1.187 39.064 38.000 -0.205 0.000 1.289 70 I HN 0.508 nan 8.210 nan 0.000 0.441 71 F N 7.484 127.511 119.950 0.129 0.000 2.411 71 F HA 0.475 5.002 4.527 0.000 0.000 0.352 71 F C -0.096 175.750 175.800 0.076 0.000 1.123 71 F CA -0.886 57.185 58.000 0.118 0.000 1.044 71 F CB 0.878 39.981 39.000 0.172 0.000 1.135 71 F HN 0.176 nan 8.300 nan 0.000 0.461 72 I N 7.038 127.230 120.570 -0.631 0.000 2.311 72 I HA 0.023 4.193 4.170 0.000 0.000 0.297 72 I C 1.241 176.957 176.117 -0.669 0.000 1.131 72 I CA 0.441 61.466 61.300 -0.458 0.000 1.289 72 I CB 0.470 38.352 38.000 -0.198 0.000 1.446 72 I HN 0.814 nan 8.210 nan 0.000 0.524 73 Q N 5.446 125.094 119.800 -0.254 0.000 2.172 73 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 73 Q C 0.480 176.504 176.000 0.039 0.000 0.964 73 Q CA 1.152 56.968 55.803 0.021 0.000 0.855 73 Q CB 0.657 29.573 28.738 0.297 0.000 0.918 73 Q HN 0.749 nan 8.270 nan 0.000 0.444 74 Q N -1.550 118.271 119.800 0.035 0.000 2.386 74 Q HA 0.473 4.814 4.340 0.000 0.000 0.274 74 Q C -1.225 174.822 176.000 0.078 0.000 1.011 74 Q CA 0.062 55.900 55.803 0.059 0.000 0.867 74 Q CB 1.913 30.699 28.738 0.081 0.000 1.409 74 Q HN 0.362 nan 8.270 nan 0.000 0.395 75 G N 2.154 110.984 108.800 0.051 0.000 2.756 75 G HA2 -0.157 3.803 3.960 0.000 0.000 0.678 75 G HA3 -0.157 3.803 3.960 0.000 0.000 0.678 75 G C -1.450 173.455 174.900 0.010 0.000 1.349 75 G CA -0.484 44.638 45.100 0.038 0.000 0.847 75 G HN 0.644 nan 8.290 nan 0.000 0.548 76 N N -0.385 118.226 118.700 -0.148 0.000 2.321 76 N HA 0.909 5.649 4.740 0.000 0.000 0.290 76 N C 0.569 175.614 175.510 -0.775 0.000 1.212 76 N CA 0.518 53.293 53.050 -0.458 0.000 0.767 76 N CB 1.924 40.200 38.487 -0.352 0.000 1.494 76 N HN 1.663 nan 8.380 nan 0.000 0.479 77 G N -0.540 107.326 108.800 -1.558 0.000 2.428 77 G HA2 0.379 4.339 3.960 0.000 0.000 0.305 77 G HA3 0.379 4.339 3.960 0.000 0.000 0.305 77 G C -2.074 172.229 174.900 -0.994 0.000 1.260 77 G CA -0.405 44.009 45.100 -1.142 0.000 0.853 77 G HN 0.285 nan 8.290 nan 0.000 0.480 78 Y N -0.521 119.813 120.300 0.057 0.000 2.528 78 Y HA 0.805 5.355 4.550 0.000 0.000 0.335 78 Y C 0.113 176.266 175.900 0.423 0.000 1.093 78 Y CA -0.777 57.458 58.100 0.224 0.000 1.134 78 Y CB 2.124 40.739 38.460 0.259 0.000 1.253 78 Y HN 0.706 nan 8.280 nan 0.000 0.478 79 F N -1.309 118.692 119.950 0.084 0.000 2.686 79 F HA 0.966 5.493 4.527 0.000 0.000 0.311 79 F C -0.756 174.459 175.800 -0.974 0.000 1.128 79 F CA -1.343 56.310 58.000 -0.578 0.000 0.946 79 F CB 1.575 40.407 39.000 -0.279 0.000 1.336 79 F HN 0.604 nan 8.300 nan 0.000 0.457 80 G N 1.739 109.639 108.800 -1.499 0.000 2.706 80 G HA2 0.637 4.597 3.960 0.000 0.000 0.297 80 G HA3 0.637 4.597 3.960 0.000 0.000 0.297 80 G C -2.021 172.612 174.900 -0.444 0.000 1.403 80 G CA -1.162 43.364 45.100 -0.957 0.000 0.954 80 G HN 0.746 nan 8.290 nan 0.000 0.500 81 M N 0.566 120.157 119.600 -0.015 0.000 2.662 81 M HA 0.550 5.031 4.480 0.000 0.000 0.310 81 M C -0.888 175.424 176.300 0.019 0.000 1.204 81 M CA -1.102 54.203 55.300 0.007 0.000 0.891 81 M CB 2.796 35.378 32.600 -0.030 0.000 1.732 81 M HN 0.176 nan 8.290 nan 0.000 0.467 82 V N 2.247 122.092 119.914 -0.114 0.000 2.326 82 V HA 0.398 4.518 4.120 0.000 0.000 0.281 82 V C -1.231 174.727 176.094 -0.226 0.000 1.015 82 V CA -0.436 61.842 62.300 -0.037 0.000 0.823 82 V CB 0.820 32.675 31.823 0.053 0.000 1.009 82 V HN 0.563 nan 8.190 nan 0.000 0.436 83 F N 6.896 126.860 119.950 0.023 0.000 2.371 83 F HA 0.447 4.974 4.527 0.000 0.000 0.363 83 F C -1.629 174.158 175.800 -0.022 0.000 1.122 83 F CA -2.644 55.345 58.000 -0.017 0.000 1.129 83 F CB 1.121 40.101 39.000 -0.034 0.000 1.173 83 F HN 0.320 nan 8.300 nan 0.000 0.489 84 P HA 0.001 nan 4.420 nan 0.000 0.261 84 P C 0.461 177.796 177.300 0.058 0.000 1.173 84 P CA 0.519 63.644 63.100 0.043 0.000 0.760 84 P CB 0.423 32.122 31.700 -0.002 0.000 0.783 85 G N 1.902 110.726 108.800 0.041 0.000 2.370 85 G HA2 -0.196 3.764 3.960 0.000 0.000 0.295 85 G HA3 -0.196 3.764 3.960 0.000 0.000 0.295 85 G C -0.168 174.749 174.900 0.028 0.000 1.045 85 G CA -0.303 44.812 45.100 0.026 0.000 1.199 85 G HN 0.789 nan 8.290 nan 0.000 0.513 86 c N 1.464 120.090 118.600 0.044 0.000 2.698 86 c HA 0.716 5.286 4.570 0.000 0.000 0.309 86 c C -1.644 172.457 174.090 0.019 0.000 1.186 86 c CA -1.387 54.958 56.329 0.026 0.000 1.474 86 c CB 1.401 43.945 42.510 0.057 0.000 2.020 86 c HN 0.648 nan 8.230 nan 0.000 0.474 87 P HA 0.196 nan 4.420 nan 0.000 0.267 87 P C -0.271 177.022 177.300 -0.013 0.000 1.201 87 P CA 0.377 63.467 63.100 -0.017 0.000 0.775 87 P CB 0.533 32.211 31.700 -0.037 0.000 0.854 88 E N -0.623 119.559 120.200 -0.030 0.000 2.754 88 E HA 0.688 5.038 4.350 0.000 0.000 0.224 88 E C -0.433 176.096 176.600 -0.119 0.000 0.851 88 E CA -0.754 55.622 56.400 -0.040 0.000 1.047 88 E CB 1.142 30.832 29.700 -0.017 0.000 1.584 88 E HN 0.449 nan 8.360 nan 0.000 0.429 89 T N -0.542 113.897 114.554 -0.191 0.000 2.770 89 T HA 0.492 4.842 4.350 0.000 0.000 0.323 89 T C -2.081 172.376 174.700 -0.406 0.000 1.683 89 T CA -0.741 61.161 62.100 -0.330 0.000 1.024 89 T CB 0.660 69.392 68.868 -0.227 0.000 1.557 89 T HN 0.456 nan 8.240 nan 0.000 0.494 107 R N 2.342 122.894 120.500 0.086 0.000 2.476 107 R HA 0.559 4.899 4.340 0.000 0.000 0.305 107 R C -0.579 175.763 176.300 0.070 0.000 0.965 107 R CA -0.653 55.489 56.100 0.069 0.000 0.867 107 R CB 0.989 31.358 30.300 0.115 0.000 1.176 107 R HN 0.613 nan 8.270 nan 0.000 0.447 108 H N 0.736 119.870 119.070 0.106 0.000 2.960 108 H HA 0.387 4.943 4.556 0.000 0.000 0.303 108 H C -0.976 174.407 175.328 0.092 0.000 1.412 108 H CA -1.038 55.064 56.048 0.090 0.000 1.227 108 H CB 1.082 30.893 29.762 0.082 0.000 1.912 108 H HN 0.376 nan 8.280 nan 0.000 0.583 109 Q N 0.408 120.398 119.800 0.316 0.000 2.237 109 Q HA 0.202 4.542 4.340 0.000 0.000 0.219 109 Q C -0.113 176.081 176.000 0.323 0.000 0.999 109 Q CA -0.865 55.081 55.803 0.239 0.000 0.959 109 Q CB 1.763 30.636 28.738 0.225 0.000 1.173 109 Q HN 0.381 nan 8.270 nan 0.000 0.527 110 K N 1.272 121.784 120.400 0.187 0.000 2.412 110 K HA 0.105 4.425 4.320 0.000 0.000 0.281 110 K C -0.687 175.958 176.600 0.076 0.000 1.027 110 K CA -0.145 56.222 56.287 0.133 0.000 0.989 110 K CB 0.336 32.865 32.500 0.049 0.000 0.935 110 K HN 0.433 nan 8.250 nan 0.000 0.475 111 V N 1.956 121.900 119.914 0.050 0.000 2.435 111 V HA 0.445 4.565 4.120 0.000 0.000 0.290 111 V C -0.747 175.250 176.094 -0.162 0.000 1.030 111 V CA -0.802 61.436 62.300 -0.103 0.000 0.881 111 V CB 1.351 33.187 31.823 0.021 0.000 0.983 111 V HN 0.784 nan 8.190 nan 0.000 0.445 112 N N 3.546 121.981 118.700 -0.441 0.000 2.459 112 N HA 0.592 5.332 4.740 0.000 0.000 0.288 112 N C -0.626 174.821 175.510 -0.106 0.000 1.186 112 N CA -0.999 51.850 53.050 -0.336 0.000 0.917 112 N CB 1.375 39.517 38.487 -0.575 0.000 1.219 112 N HN 0.675 nan 8.380 nan 0.000 0.525 113 R N 0.731 121.252 120.500 0.034 0.000 2.459 113 R HA 0.386 4.726 4.340 0.000 0.000 0.281 113 R C -0.907 175.512 176.300 0.197 0.000 1.050 113 R CA -0.355 55.730 56.100 -0.024 0.000 1.055 113 R CB 0.470 30.696 30.300 -0.123 0.000 1.045 113 R HN 0.552 nan 8.270 nan 0.000 0.495 114 F N -0.743 119.301 119.950 0.157 0.000 2.561 114 F HA 0.697 5.224 4.527 0.000 0.000 0.321 114 F C -0.457 175.356 175.800 0.021 0.000 1.065 114 F CA -1.343 56.758 58.000 0.168 0.000 0.934 114 F CB 1.225 40.353 39.000 0.213 0.000 1.215 114 F HN 0.235 nan 8.300 nan 0.000 0.471 115 R N 0.409 121.000 120.500 0.152 0.000 2.888 115 R HA 0.348 4.688 4.340 0.000 0.000 0.266 115 R C -1.044 175.290 176.300 0.057 0.000 1.020 115 R CA -1.202 54.912 56.100 0.022 0.000 0.963 115 R CB 1.538 31.829 30.300 -0.014 0.000 1.197 115 R HN 0.686 nan 8.270 nan 0.000 0.481 116 E N 0.505 120.703 120.200 -0.004 0.000 2.529 116 E HA 0.053 4.403 4.350 0.000 0.000 0.259 116 E C 0.559 177.095 176.600 -0.107 0.000 0.966 116 E CA 1.325 57.688 56.400 -0.062 0.000 0.937 116 E CB 0.324 30.005 29.700 -0.031 0.000 0.923 116 E HN 0.859 nan 8.360 nan 0.000 0.468 117 G N 3.318 111.944 108.800 -0.289 0.000 2.194 117 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 117 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 117 G C -0.132 174.730 174.900 -0.065 0.000 0.987 117 G CA -0.149 44.860 45.100 -0.152 0.000 0.635 117 G HN 0.562 nan 8.290 nan 0.000 0.520 118 D N 0.728 121.051 120.400 -0.129 0.000 2.424 118 D HA 0.426 5.066 4.640 0.000 0.000 0.244 118 D C 0.645 176.959 176.300 0.025 0.000 1.134 118 D CA 0.089 54.085 54.000 -0.006 0.000 0.881 118 D CB 0.725 41.555 40.800 0.051 0.000 1.191 118 D HN 0.100 nan 8.370 nan 0.000 0.445 119 I N 3.695 124.331 120.570 0.110 0.000 2.339 119 I HA 0.278 4.448 4.170 0.000 0.000 0.290 119 I C 0.097 176.227 176.117 0.022 0.000 0.994 119 I CA -0.430 60.949 61.300 0.130 0.000 1.191 119 I CB 0.860 38.955 38.000 0.157 0.000 1.343 119 I HN 0.195 nan 8.210 nan 0.000 0.458 120 I N 5.751 126.278 120.570 -0.071 0.000 2.362 120 I HA 0.430 4.600 4.170 0.000 0.000 0.289 120 I C 0.346 176.362 176.117 -0.168 0.000 0.994 120 I CA -0.638 60.541 61.300 -0.202 0.000 1.158 120 I CB 1.873 39.576 38.000 -0.494 0.000 1.315 120 I HN 0.561 nan 8.210 nan 0.000 0.451 121 A N 6.899 129.665 122.820 -0.088 0.000 2.252 121 A HA 0.658 4.978 4.320 0.000 0.000 0.309 121 A C -0.471 177.064 177.584 -0.080 0.000 1.285 121 A CA -0.406 51.600 52.037 -0.052 0.000 0.900 121 A CB 0.606 19.624 19.000 0.031 0.000 1.157 121 A HN 0.481 nan 8.150 nan 0.000 0.536 122 V N 6.000 125.819 119.914 -0.158 0.000 2.326 122 V HA 0.292 4.412 4.120 0.000 0.000 0.281 122 V C -2.337 173.700 176.094 -0.094 0.000 1.015 122 V CA -1.565 60.622 62.300 -0.189 0.000 0.823 122 V CB 1.180 32.745 31.823 -0.430 0.000 1.009 122 V HN 0.749 nan 8.190 nan 0.000 0.436 123 P HA 0.158 nan 4.420 nan 0.000 0.272 123 P C 0.246 177.535 177.300 -0.019 0.000 1.230 123 P CA -0.104 63.006 63.100 0.017 0.000 0.788 123 P CB 0.277 32.023 31.700 0.075 0.000 0.949 124 T N 1.653 116.218 114.554 0.020 0.000 2.866 124 T HA 0.260 4.610 4.350 0.000 0.000 0.293 124 T C 1.463 176.158 174.700 -0.008 0.000 1.005 124 T CA 1.621 63.731 62.100 0.018 0.000 1.162 124 T CB -0.702 68.192 68.868 0.043 0.000 0.968 124 T HN 0.837 nan 8.240 nan 0.000 0.530 125 G N 2.894 111.697 108.800 0.006 0.000 2.205 125 G HA2 -0.223 3.737 3.960 0.000 0.000 0.261 125 G HA3 -0.223 3.737 3.960 0.000 0.000 0.261 125 G C 0.239 175.070 174.900 -0.115 0.000 0.980 125 G CA -0.403 44.679 45.100 -0.030 0.000 0.632 125 G HN 0.660 nan 8.290 nan 0.000 0.533 126 I N 2.001 122.488 120.570 -0.139 0.000 2.471 126 I HA 0.279 4.449 4.170 0.000 0.000 0.286 126 I C 1.346 177.367 176.117 -0.160 0.000 1.079 126 I CA -0.906 60.239 61.300 -0.258 0.000 1.398 126 I CB 0.826 38.557 38.000 -0.448 0.000 1.403 126 I HN -0.080 nan 8.210 nan 0.000 0.530 127 V N 7.966 127.800 119.914 -0.133 0.000 2.599 127 V HA 0.019 4.139 4.120 0.000 0.000 0.300 127 V C -0.129 175.983 176.094 0.031 0.000 1.034 127 V CA 0.259 62.557 62.300 -0.003 0.000 1.115 127 V CB 0.406 32.265 31.823 0.059 0.000 0.934 127 V HN 0.545 nan 8.190 nan 0.000 0.485 128 F N 6.601 126.441 119.950 -0.184 0.000 2.569 128 F HA 0.780 5.307 4.527 0.000 0.000 0.312 128 F C -1.002 174.820 175.800 0.035 0.000 1.109 128 F CA -0.993 56.895 58.000 -0.187 0.000 0.919 128 F CB 1.541 40.329 39.000 -0.354 0.000 1.211 128 F HN 0.639 nan 8.300 nan 0.000 0.446 129 W N 6.107 127.019 121.300 -0.646 0.000 3.033 129 W HA 0.752 5.412 4.660 0.000 0.000 0.336 129 W C -2.286 173.915 176.519 -0.530 0.000 1.173 129 W CA -1.402 55.697 57.345 -0.410 0.000 1.185 129 W CB 1.519 30.923 29.460 -0.093 0.000 1.425 129 W HN 0.544 nan 8.180 nan 0.000 0.536 130 M N 2.573 122.228 119.600 0.092 0.000 2.457 130 M HA 0.385 4.865 4.480 0.000 0.000 0.300 130 M C -1.997 174.641 176.300 0.563 0.000 1.141 130 M CA -0.838 54.582 55.300 0.201 0.000 0.901 130 M CB 3.555 36.192 32.600 0.063 0.000 1.687 130 M HN 0.442 nan 8.290 nan 0.000 0.449 131 Y N 2.241 122.847 120.300 0.509 0.000 2.373 131 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 131 Y C -1.028 175.090 175.900 0.363 0.000 0.979 131 Y CA -1.244 57.111 58.100 0.425 0.000 1.080 131 Y CB 1.237 39.977 38.460 0.467 0.000 1.190 131 Y HN 0.651 nan 8.280 nan 0.000 0.446 132 N N 4.772 123.328 118.700 -0.241 0.000 2.469 132 N HA 0.087 4.827 4.740 0.000 0.000 0.239 132 N C 0.058 175.076 175.510 -0.821 0.000 1.053 132 N CA -0.147 52.697 53.050 -0.342 0.000 0.937 132 N CB 0.490 38.908 38.487 -0.116 0.000 1.163 132 N HN 0.786 nan 8.380 nan 0.000 0.509 133 D N 1.628 121.628 120.400 -0.666 0.000 2.328 133 D HA 0.002 4.642 4.640 0.000 0.000 0.221 133 D C -0.074 176.107 176.300 -0.199 0.000 1.072 133 D CA 0.488 54.218 54.000 -0.451 0.000 0.850 133 D CB 0.457 41.257 40.800 0.000 0.000 0.922 133 D HN 0.532 nan 8.370 nan 0.000 0.516 134 Q N -0.588 119.088 119.800 -0.206 0.000 3.156 134 Q HA 0.283 4.623 4.340 0.000 0.000 0.301 134 Q C -0.240 175.709 176.000 -0.085 0.000 1.026 134 Q CA -0.789 54.943 55.803 -0.119 0.000 0.827 134 Q CB 1.113 29.775 28.738 -0.126 0.000 1.490 134 Q HN -0.235 nan 8.270 nan 0.000 0.492 135 D N -0.027 120.340 120.400 -0.054 0.000 2.290 135 D HA 0.022 4.662 4.640 0.000 0.000 0.224 135 D C -0.200 176.088 176.300 -0.021 0.000 0.967 135 D CA 0.777 54.759 54.000 -0.030 0.000 0.893 135 D CB 0.210 40.999 40.800 -0.018 0.000 1.037 135 D HN 0.286 nan 8.370 nan 0.000 0.477 136 T N 3.163 117.705 114.554 -0.021 0.000 2.871 136 T HA 0.108 4.458 4.350 0.000 0.000 0.296 136 T C -2.465 172.237 174.700 0.003 0.000 0.998 136 T CA -0.787 61.310 62.100 -0.005 0.000 1.162 136 T CB 1.012 69.877 68.868 -0.004 0.000 0.947 136 T HN -0.031 nan 8.240 nan 0.000 0.536 137 P HA 0.092 nan 4.420 nan 0.000 0.264 137 P C -0.399 176.933 177.300 0.054 0.000 1.193 137 P CA -0.230 62.889 63.100 0.033 0.000 0.763 137 P CB 0.333 32.056 31.700 0.037 0.000 0.810 138 V N 5.796 125.756 119.914 0.077 0.000 2.614 138 V HA 0.182 4.302 4.120 0.000 0.000 0.291 138 V C 0.675 176.831 176.094 0.102 0.000 1.049 138 V CA 0.225 62.600 62.300 0.125 0.000 1.038 138 V CB 0.334 32.288 31.823 0.218 0.000 0.980 138 V HN 0.377 nan 8.190 nan 0.000 0.481 139 I N 4.191 124.821 120.570 0.100 0.000 2.439 139 I HA 0.650 4.820 4.170 0.000 0.000 0.285 139 I C -0.073 176.089 176.117 0.076 0.000 1.021 139 I CA -0.416 60.943 61.300 0.097 0.000 1.091 139 I CB 1.717 39.793 38.000 0.127 0.000 1.242 139 I HN 0.653 nan 8.210 nan 0.000 0.439 140 A N 6.247 129.102 122.820 0.058 0.000 2.319 140 A HA 0.691 5.011 4.320 0.000 0.000 0.310 140 A C -0.818 176.805 177.584 0.064 0.000 1.152 140 A CA -0.611 51.442 52.037 0.026 0.000 0.783 140 A CB 1.657 20.633 19.000 -0.040 0.000 1.184 140 A HN 0.554 nan 8.150 nan 0.000 0.474 141 V N 2.231 122.210 119.914 0.109 0.000 2.427 141 V HA 0.771 4.891 4.120 0.000 0.000 0.286 141 V C -0.220 175.883 176.094 0.015 0.000 1.034 141 V CA -0.051 62.273 62.300 0.041 0.000 0.893 141 V CB 1.477 33.214 31.823 -0.142 0.000 0.982 141 V HN 0.755 nan 8.190 nan 0.000 0.452 142 S N 6.566 122.203 115.700 -0.104 0.000 2.449 142 S HA 0.611 5.082 4.470 0.000 0.000 0.310 142 S C -0.609 173.758 174.600 -0.388 0.000 1.096 142 S CA -0.400 57.693 58.200 -0.177 0.000 1.095 142 S CB 1.290 64.457 63.200 -0.055 0.000 1.007 142 S HN 0.914 nan 8.310 nan 0.000 0.474 143 L N 4.228 125.091 121.223 -0.601 0.000 2.257 143 L HA 0.453 4.793 4.340 0.000 0.000 0.290 143 L C -0.232 176.465 176.870 -0.288 0.000 1.044 143 L CA 0.316 54.791 54.840 -0.609 0.000 0.810 143 L CB 0.872 42.391 42.059 -0.901 0.000 1.193 143 L HN 0.514 nan 8.230 nan 0.000 0.425 144 T N 3.243 117.670 114.554 -0.211 0.000 2.749 144 T HA 0.177 4.527 4.350 0.000 0.000 0.287 144 T C -0.649 173.966 174.700 -0.141 0.000 0.970 144 T CA -0.208 61.806 62.100 -0.142 0.000 0.980 144 T CB 0.748 69.537 68.868 -0.132 0.000 0.924 144 T HN 0.480 nan 8.240 nan 0.000 0.456 145 D N 3.456 123.799 120.400 -0.095 0.000 2.500 145 D HA 0.266 4.907 4.640 0.000 0.000 0.219 145 D C 1.085 177.350 176.300 -0.058 0.000 1.137 145 D CA -0.516 53.442 54.000 -0.069 0.000 0.946 145 D CB -0.024 40.753 40.800 -0.039 0.000 1.022 145 D HN 0.461 nan 8.370 nan 0.000 0.518 146 I N 2.519 123.043 120.570 -0.077 0.000 2.394 146 I HA -0.214 3.956 4.170 0.000 0.000 0.251 146 I C 2.321 178.413 176.117 -0.040 0.000 1.136 146 I CA 0.617 61.875 61.300 -0.069 0.000 1.425 146 I CB -0.095 37.847 38.000 -0.097 0.000 1.079 146 I HN 0.360 nan 8.210 nan 0.000 0.425 147 R N 0.812 121.292 120.500 -0.034 0.000 2.285 147 R HA 0.013 4.353 4.340 0.000 0.000 0.213 147 R C 1.349 177.641 176.300 -0.013 0.000 1.068 147 R CA 0.315 56.401 56.100 -0.022 0.000 1.004 147 R CB -0.618 29.669 30.300 -0.021 0.000 0.873 147 R HN 0.140 nan 8.270 nan 0.000 0.467 148 S N 0.284 115.978 115.700 -0.011 0.000 2.559 148 S HA -0.032 4.438 4.470 0.000 0.000 0.282 148 S C 0.829 175.432 174.600 0.005 0.000 1.336 148 S CA -0.120 58.081 58.200 0.001 0.000 1.037 148 S CB 0.924 64.130 63.200 0.009 0.000 0.853 148 S HN 0.414 nan 8.310 nan 0.000 0.523 149 S N 3.094 118.799 115.700 0.009 0.000 2.461 149 S HA 0.018 4.488 4.470 0.000 0.000 0.228 149 S C 1.539 176.152 174.600 0.022 0.000 1.005 149 S CA 0.184 58.389 58.200 0.010 0.000 0.942 149 S CB -0.280 62.922 63.200 0.003 0.000 0.776 149 S HN 0.738 nan 8.310 nan 0.000 0.514 150 N N 2.291 121.011 118.700 0.034 0.000 2.515 150 N HA 0.006 4.746 4.740 0.000 0.000 0.185 150 N C 0.241 175.773 175.510 0.036 0.000 1.109 150 N CA 0.321 53.399 53.050 0.047 0.000 0.903 150 N CB -0.295 38.234 38.487 0.071 0.000 0.969 150 N HN 0.307 nan 8.380 nan 0.000 0.450 151 N N 1.628 120.344 118.700 0.026 0.000 2.437 151 N HA 0.065 4.805 4.740 0.000 0.000 0.243 151 N C 0.151 175.673 175.510 0.020 0.000 1.041 151 N CA 0.112 53.175 53.050 0.022 0.000 0.940 151 N CB 0.528 39.021 38.487 0.010 0.000 1.133 151 N HN 0.011 nan 8.380 nan 0.000 0.506 152 Q N 2.867 122.682 119.800 0.026 0.000 2.194 152 Q HA 0.208 4.548 4.340 0.000 0.000 0.214 152 Q C 0.481 176.496 176.000 0.026 0.000 0.838 152 Q CA -0.098 55.719 55.803 0.023 0.000 0.972 152 Q CB 0.822 29.574 28.738 0.023 0.000 1.131 152 Q HN 0.596 nan 8.270 nan 0.000 0.498 153 L N 0.406 121.648 121.223 0.032 0.000 2.606 153 L HA 0.117 4.457 4.340 0.000 0.000 0.147 153 L C 0.625 177.506 176.870 0.018 0.000 1.620 153 L CA 0.062 54.924 54.840 0.035 0.000 3.110 153 L CB -0.143 41.951 42.059 0.058 0.000 3.027 153 L HN 0.132 nan 8.230 nan 0.000 0.899 154 D N -2.572 117.835 120.400 0.011 0.000 2.723 154 D HA 0.134 4.774 4.640 0.000 0.000 0.247 154 D C 0.198 176.486 176.300 -0.020 0.000 1.134 154 D CA -0.612 53.386 54.000 -0.004 0.000 1.099 154 D CB 0.398 41.195 40.800 -0.006 0.000 1.287 154 D HN 0.215 nan 8.370 nan 0.000 0.634 155 Q N -1.223 118.560 119.800 -0.029 0.000 2.482 155 Q HA 0.138 4.478 4.340 0.000 0.000 0.209 155 Q C -0.052 175.900 176.000 -0.080 0.000 0.961 155 Q CA 0.328 56.103 55.803 -0.047 0.000 0.945 155 Q CB 0.073 28.790 28.738 -0.035 0.000 1.012 155 Q HN 0.265 nan 8.270 nan 0.000 0.515 156 M N 1.760 121.313 119.600 -0.078 0.000 2.144 156 M HA 0.298 4.778 4.480 0.000 0.000 0.356 156 M C -2.385 173.822 176.300 -0.154 0.000 1.217 156 M CA -2.771 52.461 55.300 -0.113 0.000 1.087 156 M CB 0.684 33.240 32.600 -0.074 0.000 1.609 156 M HN -0.195 nan 8.290 nan 0.000 0.467 157 P HA 0.227 nan 4.420 nan 0.000 0.267 157 P C -0.822 176.356 177.300 -0.205 0.000 1.205 157 P CA 0.165 63.007 63.100 -0.429 0.000 0.765 157 P CB 0.516 31.493 31.700 -1.204 0.000 0.828 158 R N 2.689 123.157 120.500 -0.054 0.000 2.750 158 R HA 0.622 4.962 4.340 0.000 0.000 0.281 158 R C -0.127 176.194 176.300 0.035 0.000 0.972 158 R CA -0.868 55.215 56.100 -0.028 0.000 0.912 158 R CB 2.661 32.910 30.300 -0.087 0.000 1.187 158 R HN 0.411 nan 8.270 nan 0.000 0.464 159 R N 1.563 122.007 120.500 -0.093 0.000 2.621 159 R HA 0.425 4.765 4.340 0.000 0.000 0.292 159 R C -1.361 174.703 176.300 -0.393 0.000 0.969 159 R CA -0.634 55.421 56.100 -0.074 0.000 0.887 159 R CB 1.605 31.882 30.300 -0.039 0.000 1.180 159 R HN 0.342 nan 8.270 nan 0.000 0.450 160 F N 2.636 122.310 119.950 -0.460 0.000 2.427 160 F HA 0.368 4.895 4.527 0.000 0.000 0.348 160 F C -0.539 174.995 175.800 -0.444 0.000 1.125 160 F CA -0.694 56.953 58.000 -0.588 0.000 0.989 160 F CB 0.943 39.093 39.000 -1.416 0.000 1.165 160 F HN 0.346 nan 8.300 nan 0.000 0.442 161 Y N 3.638 123.974 120.300 0.060 0.000 2.326 161 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 161 Y C 1.210 177.213 175.900 0.171 0.000 1.023 161 Y CA -0.603 57.593 58.100 0.160 0.000 1.143 161 Y CB 1.160 39.668 38.460 0.080 0.000 1.183 161 Y HN 0.532 nan 8.280 nan 0.000 0.485 162 L N 2.277 123.730 121.223 0.383 0.000 2.201 162 L HA -0.011 4.329 4.340 0.000 0.000 0.212 162 L C 1.024 178.142 176.870 0.413 0.000 1.105 162 L CA 0.924 55.985 54.840 0.368 0.000 0.775 162 L CB -0.331 41.978 42.059 0.417 0.000 0.913 162 L HN 0.682 nan 8.230 nan 0.000 0.440 163 A N -1.316 121.707 122.820 0.339 0.000 2.530 163 A HA 0.757 5.077 4.320 0.000 0.000 0.288 163 A C 0.019 177.688 177.584 0.141 0.000 1.172 163 A CA 0.058 52.240 52.037 0.243 0.000 0.733 163 A CB 1.181 20.301 19.000 0.200 0.000 1.320 163 A HN 0.226 nan 8.150 nan 0.000 0.419 164 G N -0.134 108.719 108.800 0.088 0.000 2.582 164 G HA2 0.178 4.138 3.960 0.000 0.000 0.222 164 G HA3 0.178 4.138 3.960 0.000 0.000 0.222 164 G C -0.478 174.401 174.900 -0.035 0.000 1.311 164 G CA 0.258 45.391 45.100 0.055 0.000 0.915 164 G HN 1.861 nan 8.290 nan 0.000 0.528 165 N N -0.027 118.647 118.700 -0.043 0.000 2.595 165 N HA 0.296 5.036 4.740 0.000 0.000 0.291 165 N C -0.363 175.105 175.510 -0.070 0.000 1.706 165 N CA 0.417 53.424 53.050 -0.071 0.000 0.867 165 N CB -0.120 38.355 38.487 -0.020 0.000 1.414 165 N HN 1.050 nan 8.380 nan 0.000 0.492 166 H N -2.069 116.933 119.070 -0.115 0.000 2.679 166 H HA 0.614 5.170 4.556 0.000 0.000 0.367 166 H C -0.456 174.770 175.328 -0.169 0.000 1.162 166 H CA -0.827 55.129 56.048 -0.154 0.000 1.181 166 H CB 0.890 30.523 29.762 -0.214 0.000 1.693 166 H HN -0.091 nan 8.280 nan 0.000 0.538 167 E N 1.044 121.220 120.200 -0.040 0.000 2.390 167 E HA -0.021 4.329 4.350 0.000 0.000 0.261 167 E C -0.052 176.552 176.600 0.008 0.000 1.076 167 E CA -0.669 55.691 56.400 -0.067 0.000 0.905 167 E CB 0.747 30.408 29.700 -0.064 0.000 0.984 167 E HN 0.549 nan 8.360 nan 0.000 0.427 168 Q N 3.061 122.856 119.800 -0.008 0.000 2.352 168 Q HA -0.079 4.261 4.340 0.000 0.000 0.260 168 Q C 0.693 176.686 176.000 -0.011 0.000 0.976 168 Q CA -0.021 55.841 55.803 0.098 0.000 0.881 168 Q CB 0.915 29.714 28.738 0.102 0.000 1.235 168 Q HN 0.704 nan 8.270 nan 0.000 0.419 169 E N 3.498 123.647 120.200 -0.085 0.000 2.338 169 E HA -0.139 4.211 4.350 0.000 0.000 0.197 169 E C 0.524 176.936 176.600 -0.313 0.000 1.007 169 E CA 0.996 57.236 56.400 -0.266 0.000 0.849 169 E CB -0.251 29.214 29.700 -0.392 0.000 0.774 169 E HN 0.612 nan 8.360 nan 0.000 0.506 170 F N 0.828 120.801 119.950 0.038 0.000 2.727 170 F HA 0.207 4.734 4.527 0.000 0.000 0.302 170 F C 2.044 177.876 175.800 0.053 0.000 1.097 170 F CA -0.276 57.810 58.000 0.144 0.000 1.330 170 F CB -0.036 39.032 39.000 0.113 0.000 1.084 170 F HN -0.021 nan 8.300 nan 0.000 0.578 171 L N 1.022 122.288 121.223 0.072 0.000 2.042 171 L HA -0.264 4.076 4.340 0.000 0.000 0.210 171 L C 2.360 179.190 176.870 -0.066 0.000 1.076 171 L CA 1.984 56.818 54.840 -0.009 0.000 0.749 171 L CB -0.629 41.397 42.059 -0.054 0.000 0.893 171 L HN 0.360 nan 8.230 nan 0.000 0.432 172 Q N -1.859 117.823 119.800 -0.195 0.000 2.443 172 Q HA -0.234 4.106 4.340 0.000 0.000 0.213 172 Q C 1.172 176.989 176.000 -0.306 0.000 0.982 172 Q CA 1.618 57.237 55.803 -0.306 0.000 0.894 172 Q CB -0.404 28.042 28.738 -0.487 0.000 0.947 172 Q HN 0.519 nan 8.270 nan 0.000 0.480 173 Y N 0.776 121.097 120.300 0.034 0.000 2.449 173 Y HA 0.259 4.809 4.550 0.000 0.000 0.254 173 Y C 0.468 176.317 175.900 -0.085 0.000 1.140 173 Y CA -0.447 57.672 58.100 0.030 0.000 1.272 173 Y CB 0.498 38.997 38.460 0.065 0.000 1.114 173 Y HN 0.101 nan 8.280 nan 0.000 0.525 174 Q N 1.647 121.451 119.800 0.007 0.000 2.327 174 Q HA 0.157 4.497 4.340 0.000 0.000 0.254 174 Q C -0.589 175.322 176.000 -0.148 0.000 0.952 174 Q CA -0.187 55.522 55.803 -0.155 0.000 0.884 174 Q CB 0.513 29.205 28.738 -0.076 0.000 1.224 174 Q HN 0.370 nan 8.270 nan 0.000 0.422 175 H N 0.992 120.085 119.070 0.038 0.000 2.708 175 H HA 0.183 4.739 4.556 0.000 0.000 0.320 175 H C -0.338 174.999 175.328 0.015 0.000 0.991 175 H CA -0.784 55.277 56.048 0.022 0.000 1.243 175 H CB 0.637 30.414 29.762 0.026 0.000 1.446 175 H HN 0.669 nan 8.280 nan 0.000 0.502 184 E N 3.399 123.584 120.200 -0.025 0.000 2.052 184 E HA 0.462 4.812 4.350 0.000 0.000 0.283 184 E C -0.517 176.068 176.600 -0.024 0.000 1.071 184 E CA -0.204 56.184 56.400 -0.020 0.000 0.851 184 E CB 0.481 30.173 29.700 -0.014 0.000 1.066 184 E HN 0.423 nan 8.360 nan 0.000 0.396 185 N N 3.084 121.770 118.700 -0.023 0.000 2.310 185 N HA 0.237 4.977 4.740 0.000 0.000 0.292 185 N C -0.656 174.842 175.510 -0.021 0.000 1.049 185 N CA -0.696 52.338 53.050 -0.027 0.000 0.849 185 N CB 1.787 40.252 38.487 -0.037 0.000 1.532 185 N HN 0.455 nan 8.380 nan 0.000 0.479 186 E N 1.739 121.928 120.200 -0.017 0.000 2.831 186 E HA 0.330 4.680 4.350 0.000 0.000 0.254 186 E C 1.175 177.761 176.600 -0.022 0.000 1.015 186 E CA -0.134 56.257 56.400 -0.015 0.000 1.016 186 E CB -0.972 28.724 29.700 -0.006 0.000 2.665 186 E HN 0.589 nan 8.360 nan 0.000 0.583 187 G N 0.081 108.872 108.800 -0.015 0.000 2.785 187 G HA2 0.013 3.973 3.960 0.000 0.000 0.256 187 G HA3 0.013 3.973 3.960 0.000 0.000 0.256 187 G C -0.002 174.870 174.900 -0.047 0.000 1.248 187 G CA 0.067 45.152 45.100 -0.025 0.000 0.914 187 G HN 0.237 nan 8.290 nan 0.000 0.580 188 N N -0.832 117.819 118.700 -0.081 0.000 2.170 188 N HA 0.082 4.822 4.740 0.000 0.000 0.222 188 N C 0.335 175.785 175.510 -0.099 0.000 1.218 188 N CA -0.295 52.687 53.050 -0.114 0.000 0.889 188 N CB 0.306 38.683 38.487 -0.182 0.000 1.083 188 N HN 0.708 nan 8.380 nan 0.000 0.520 189 N N 0.522 119.201 118.700 -0.036 0.000 2.458 189 N HA 0.161 4.901 4.740 0.000 0.000 0.271 189 N C 1.124 176.668 175.510 0.056 0.000 1.210 189 N CA -0.493 52.582 53.050 0.041 0.000 0.978 189 N CB 1.445 40.009 38.487 0.128 0.000 1.206 189 N HN -0.047 nan 8.380 nan 0.000 0.536 190 I N -3.319 117.276 120.570 0.043 0.000 2.454 190 I HA -0.122 4.048 4.170 0.000 0.000 0.254 190 I C 1.124 177.222 176.117 -0.032 0.000 1.156 190 I CA 1.067 62.346 61.300 -0.035 0.000 1.433 190 I CB -0.459 37.520 38.000 -0.033 0.000 1.082 190 I HN 0.284 nan 8.210 nan 0.000 0.432 191 F N 2.075 122.189 119.950 0.273 0.000 2.293 191 F HA -0.074 4.453 4.527 0.000 0.000 0.297 191 F C 2.948 178.891 175.800 0.238 0.000 1.089 191 F CA 1.237 59.462 58.000 0.374 0.000 1.377 191 F CB -0.782 38.383 39.000 0.276 0.000 1.051 191 F HN 0.215 nan 8.300 nan 0.000 0.511 192 S N -0.311 115.549 115.700 0.267 0.000 2.469 192 S HA -0.063 4.407 4.470 0.000 0.000 0.238 192 S C 2.193 176.821 174.600 0.048 0.000 0.998 192 S CA 1.093 59.375 58.200 0.137 0.000 0.957 192 S CB -0.981 62.261 63.200 0.070 0.000 0.764 192 S HN 0.326 nan 8.310 nan 0.000 0.514 193 G N -0.338 108.429 108.800 -0.055 0.000 2.777 193 G HA2 0.274 4.234 3.960 0.000 0.000 0.211 193 G HA3 0.274 4.234 3.960 0.000 0.000 0.211 193 G C 0.103 174.836 174.900 -0.278 0.000 1.149 193 G CA -0.298 44.673 45.100 -0.214 0.000 0.785 193 G HN 0.457 nan 8.290 nan 0.000 0.536 194 F N 0.837 120.825 119.950 0.064 0.000 2.377 194 F HA 0.498 5.025 4.527 0.000 0.000 0.328 194 F C 0.618 176.431 175.800 0.021 0.000 1.094 194 F CA -1.022 56.997 58.000 0.032 0.000 1.093 194 F CB 1.063 40.158 39.000 0.159 0.000 1.214 194 F HN -0.310 nan 8.300 nan 0.000 0.518 195 K N 1.653 122.140 120.400 0.145 0.000 2.237 195 K HA 0.226 4.546 4.320 0.000 0.000 0.270 195 K C 1.152 177.870 176.600 0.197 0.000 1.015 195 K CA -0.204 56.143 56.287 0.099 0.000 0.949 195 K CB 0.594 33.092 32.500 -0.004 0.000 0.976 195 K HN 0.592 nan 8.250 nan 0.000 0.472 196 R N 0.888 121.480 120.500 0.154 0.000 2.127 196 R HA -0.171 4.169 4.340 0.000 0.000 0.238 196 R C 0.859 177.266 176.300 0.177 0.000 1.134 196 R CA 1.524 57.715 56.100 0.152 0.000 0.975 196 R CB 0.008 30.368 30.300 0.100 0.000 0.865 196 R HN 0.545 nan 8.270 nan 0.000 0.447 197 D N 0.109 120.628 120.400 0.198 0.000 2.117 197 D HA -0.118 4.522 4.640 0.000 0.000 0.198 197 D C 1.624 178.073 176.300 0.249 0.000 0.982 197 D CA 1.003 55.123 54.000 0.200 0.000 0.828 197 D CB -0.223 40.697 40.800 0.199 0.000 0.967 197 D HN 0.032 nan 8.370 nan 0.000 0.464 198 F N 0.404 120.392 119.950 0.062 0.000 2.095 198 F HA -0.151 4.376 4.527 0.000 0.000 0.298 198 F C 2.142 177.949 175.800 0.012 0.000 1.104 198 F CA 0.680 58.694 58.000 0.025 0.000 1.232 198 F CB -0.554 38.471 39.000 0.041 0.000 0.987 198 F HN -0.022 nan 8.300 nan 0.000 0.475 199 L N -0.029 121.361 121.223 0.278 0.000 2.027 199 L HA -0.165 4.175 4.340 0.000 0.000 0.206 199 L C 2.274 179.276 176.870 0.221 0.000 1.074 199 L CA 1.569 56.566 54.840 0.261 0.000 0.745 199 L CB -1.336 40.890 42.059 0.279 0.000 0.898 199 L HN 0.161 nan 8.230 nan 0.000 0.433 200 E N -0.413 119.879 120.200 0.154 0.000 2.049 200 E HA -0.262 4.088 4.350 0.000 0.000 0.198 200 E C 1.792 178.438 176.600 0.076 0.000 1.007 200 E CA 1.601 58.066 56.400 0.107 0.000 0.809 200 E CB -0.141 29.608 29.700 0.081 0.000 0.749 200 E HN 0.477 nan 8.360 nan 0.000 0.450 201 D N 0.206 120.626 120.400 0.035 0.000 2.097 201 D HA -0.126 4.514 4.640 0.000 0.000 0.195 201 D C 1.886 178.142 176.300 -0.072 0.000 0.989 201 D CA 1.388 55.367 54.000 -0.034 0.000 0.827 201 D CB -0.393 40.348 40.800 -0.098 0.000 0.966 201 D HN 0.186 nan 8.370 nan 0.000 0.456 202 A N -0.389 122.371 122.820 -0.101 0.000 1.933 202 A HA -0.141 4.179 4.320 0.000 0.000 0.218 202 A C 1.746 179.146 177.584 -0.307 0.000 1.175 202 A CA 1.135 53.028 52.037 -0.241 0.000 0.628 202 A CB -0.602 18.213 19.000 -0.309 0.000 0.814 202 A HN 0.205 nan 8.150 nan 0.000 0.444 203 F N -1.944 117.975 119.950 -0.052 0.000 2.720 203 F HA 0.236 4.763 4.527 0.000 0.000 0.301 203 F C 0.809 176.583 175.800 -0.043 0.000 1.103 203 F CA 0.121 58.090 58.000 -0.052 0.000 1.291 203 F CB 0.150 39.105 39.000 -0.075 0.000 1.086 203 F HN 0.284 nan 8.300 nan 0.000 0.592 204 N N 0.967 119.737 118.700 0.116 0.000 2.746 204 N HA -0.164 4.576 4.740 0.000 0.000 0.250 204 N C -1.038 174.513 175.510 0.068 0.000 1.055 204 N CA 0.830 53.918 53.050 0.064 0.000 0.699 204 N CB -1.077 37.432 38.487 0.035 0.000 0.919 204 N HN 0.183 nan 8.380 nan 0.000 0.548 205 V N -1.938 118.019 119.914 0.072 0.000 3.159 205 V HA 0.757 4.877 4.120 0.000 0.000 0.308 205 V C 0.439 176.552 176.094 0.032 0.000 1.190 205 V CA -0.811 61.511 62.300 0.037 0.000 1.037 205 V CB 1.785 33.609 31.823 0.003 0.000 1.060 205 V HN 0.445 nan 8.190 nan 0.000 0.437 206 N N 0.768 119.484 118.700 0.026 0.000 2.317 206 N HA 0.291 5.031 4.740 0.000 0.000 0.245 206 N C 0.766 176.301 175.510 0.041 0.000 1.294 206 N CA -0.370 52.702 53.050 0.037 0.000 0.924 206 N CB 0.364 38.877 38.487 0.044 0.000 1.186 206 N HN 0.774 nan 8.380 nan 0.000 0.495 207 R N -0.717 119.814 120.500 0.052 0.000 2.139 207 R HA -0.212 4.128 4.340 0.000 0.000 0.243 207 R C 1.910 178.241 176.300 0.051 0.000 1.145 207 R CA 1.603 57.733 56.100 0.050 0.000 0.976 207 R CB -1.116 29.216 30.300 0.054 0.000 0.866 207 R HN 0.837 nan 8.270 nan 0.000 0.449 208 H N -0.056 119.004 119.070 -0.016 0.000 2.299 208 H HA -0.057 4.499 4.556 0.000 0.000 0.302 208 H C 1.904 177.206 175.328 -0.045 0.000 1.078 208 H CA 2.090 58.123 56.048 -0.026 0.000 1.323 208 H CB 0.012 29.759 29.762 -0.026 0.000 1.381 208 H HN 0.198 nan 8.280 nan 0.000 0.498 209 I N 0.620 121.131 120.570 -0.098 0.000 2.163 209 I HA -0.264 3.906 4.170 0.000 0.000 0.243 209 I C 2.740 178.718 176.117 -0.232 0.000 1.085 209 I CA 1.083 62.270 61.300 -0.188 0.000 1.347 209 I CB -0.497 37.433 38.000 -0.118 0.000 1.044 209 I HN 0.123 nan 8.210 nan 0.000 0.408 210 V N 1.037 120.861 119.914 -0.150 0.000 2.332 210 V HA -0.305 3.815 4.120 0.000 0.000 0.248 210 V C 2.124 178.153 176.094 -0.109 0.000 1.055 210 V CA 2.099 64.328 62.300 -0.119 0.000 1.038 210 V CB -0.710 31.103 31.823 -0.016 0.000 0.651 210 V HN 0.384 nan 8.190 nan 0.000 0.450 211 D N -0.460 119.869 120.400 -0.118 0.000 2.123 211 D HA -0.128 4.512 4.640 0.000 0.000 0.196 211 D C 2.447 178.662 176.300 -0.143 0.000 0.992 211 D CA 0.913 54.849 54.000 -0.106 0.000 0.833 211 D CB -0.244 40.494 40.800 -0.104 0.000 0.954 211 D HN 0.207 nan 8.370 nan 0.000 0.455 212 R N 0.124 120.477 120.500 -0.245 0.000 2.073 212 R HA -0.082 4.258 4.340 0.000 0.000 0.234 212 R C 2.320 178.530 176.300 -0.150 0.000 1.134 212 R CA 0.316 56.287 56.100 -0.214 0.000 0.952 212 R CB -1.189 28.940 30.300 -0.284 0.000 0.850 212 R HN 0.233 nan 8.270 nan 0.000 0.433 213 L N 1.881 122.983 121.223 -0.202 0.000 1.997 213 L HA -0.234 4.106 4.340 0.000 0.000 0.216 213 L C 2.076 178.932 176.870 -0.023 0.000 1.074 213 L CA 1.881 56.585 54.840 -0.226 0.000 0.763 213 L CB -0.484 41.307 42.059 -0.446 0.000 0.890 213 L HN 0.253 nan 8.230 nan 0.000 0.434 214 Q N -0.737 119.073 119.800 0.017 0.000 2.482 214 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 214 Q C 1.171 177.204 176.000 0.055 0.000 0.961 214 Q CA 0.557 56.422 55.803 0.102 0.000 0.945 214 Q CB -0.125 28.670 28.738 0.096 0.000 1.012 214 Q HN 0.681 nan 8.270 nan 0.000 0.515 215 G N 1.853 110.661 108.800 0.013 0.000 2.273 215 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 215 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 215 G C 0.625 175.522 174.900 -0.005 0.000 1.047 215 G CA 0.589 45.690 45.100 0.002 0.000 0.869 215 G HN 0.367 nan 8.290 nan 0.000 0.502 216 R N -0.574 119.919 120.500 -0.011 0.000 2.120 216 R HA -0.039 4.301 4.340 0.000 0.000 0.234 216 R C 1.534 177.828 176.300 -0.009 0.000 1.123 216 R CA 1.324 57.419 56.100 -0.007 0.000 0.975 216 R CB -0.116 30.180 30.300 -0.007 0.000 0.866 216 R HN 0.356 nan 8.270 nan 0.000 0.446 217 N N 0.787 119.479 118.700 -0.015 0.000 2.251 217 N HA -0.005 4.735 4.740 0.000 0.000 0.217 217 N C -0.632 174.875 175.510 -0.005 0.000 1.124 217 N CA 0.152 53.197 53.050 -0.008 0.000 0.843 217 N CB 0.688 39.172 38.487 -0.005 0.000 1.024 217 N HN 0.333 nan 8.380 nan 0.000 0.501 218 E N 1.540 121.737 120.200 -0.005 0.000 2.191 218 E HA 0.098 4.448 4.350 0.000 0.000 0.274 218 E C -1.007 175.593 176.600 0.000 0.000 0.948 218 E CA -0.717 55.683 56.400 -0.000 0.000 0.802 218 E CB 1.391 31.094 29.700 0.005 0.000 1.137 218 E HN 0.140 nan 8.360 nan 0.000 0.397 219 D N 2.801 123.201 120.400 0.000 0.000 2.229 219 D HA -0.006 4.634 4.640 0.000 0.000 0.249 219 D C 0.657 176.957 176.300 -0.000 0.000 1.027 219 D CA -0.355 53.643 54.000 -0.003 0.000 0.923 219 D CB 1.735 42.531 40.800 -0.007 0.000 1.174 219 D HN 0.632 nan 8.370 nan 0.000 0.443 220 E N 1.023 121.220 120.200 -0.005 0.000 2.219 220 E HA -0.257 4.093 4.350 0.000 0.000 0.198 220 E C 1.267 177.860 176.600 -0.012 0.000 0.998 220 E CA 1.624 58.023 56.400 -0.001 0.000 0.818 220 E CB -0.017 29.675 29.700 -0.014 0.000 0.741 220 E HN 0.596 nan 8.360 nan 0.000 0.477 221 E N -0.215 119.972 120.200 -0.022 0.000 2.427 221 E HA -0.108 4.242 4.350 0.000 0.000 0.196 221 E C 1.699 178.271 176.600 -0.046 0.000 1.028 221 E CA 0.410 56.788 56.400 -0.037 0.000 0.864 221 E CB 0.033 29.714 29.700 -0.030 0.000 0.813 221 E HN 0.204 nan 8.360 nan 0.000 0.514 222 K N 0.432 120.813 120.400 -0.032 0.000 2.025 222 K HA -0.059 4.261 4.320 0.000 0.000 0.207 222 K C 0.919 177.469 176.600 -0.082 0.000 1.049 222 K CA 1.209 57.476 56.287 -0.035 0.000 0.933 222 K CB 0.015 32.511 32.500 -0.006 0.000 0.714 222 K HN 0.175 nan 8.250 nan 0.000 0.438 223 G N -1.307 107.419 108.800 -0.123 0.000 2.660 223 G HA2 -0.217 3.743 3.960 0.000 0.000 0.247 223 G HA3 -0.217 3.743 3.960 0.000 0.000 0.247 223 G C 0.438 174.965 174.900 -0.622 0.000 1.328 223 G CA -0.036 44.829 45.100 -0.391 0.000 0.884 223 G HN 0.402 nan 8.290 nan 0.000 0.531 224 A N -0.792 121.483 122.820 -0.908 0.000 2.016 224 A HA 0.530 4.850 4.320 0.000 0.000 0.217 224 A C 1.301 178.790 177.584 -0.158 0.000 1.162 224 A CA 1.534 53.169 52.037 -0.669 0.000 0.662 224 A CB -0.125 18.479 19.000 -0.659 0.000 0.812 224 A HN 0.998 nan 8.150 nan 0.000 0.450 225 I N 0.935 121.423 120.570 -0.136 0.000 2.354 225 I HA 0.332 4.502 4.170 0.000 0.000 0.286 225 I C -0.975 175.142 176.117 0.001 0.000 1.007 225 I CA -0.549 60.746 61.300 -0.008 0.000 1.167 225 I CB 1.776 39.778 38.000 0.004 0.000 1.320 225 I HN -0.159 nan 8.210 nan 0.000 0.458 226 V N 6.446 126.389 119.914 0.048 0.000 2.547 226 V HA 0.340 4.460 4.120 0.000 0.000 0.299 226 V C 0.315 176.453 176.094 0.073 0.000 1.040 226 V CA -0.978 61.348 62.300 0.043 0.000 0.913 226 V CB 2.056 33.905 31.823 0.042 0.000 0.992 226 V HN 0.527 nan 8.190 nan 0.000 0.449 227 K N 2.935 123.368 120.400 0.055 0.000 2.379 227 K HA 0.272 4.592 4.320 0.000 0.000 0.284 227 K C -0.673 175.971 176.600 0.073 0.000 1.044 227 K CA -0.069 56.261 56.287 0.071 0.000 0.974 227 K CB 1.327 33.855 32.500 0.046 0.000 0.962 227 K HN 0.413 nan 8.250 nan 0.000 0.474 228 V N 6.265 126.247 119.914 0.113 0.000 2.353 228 V HA 0.042 4.162 4.120 0.000 0.000 0.264 228 V C 1.612 177.743 176.094 0.062 0.000 1.049 228 V CA -0.267 62.077 62.300 0.072 0.000 0.896 228 V CB 0.806 32.671 31.823 0.071 0.000 1.025 228 V HN 0.670 nan 8.190 nan 0.000 0.475 229 K N 4.270 124.688 120.400 0.030 0.000 1.980 229 K HA -0.185 4.135 4.320 0.000 0.000 0.223 229 K C 1.978 178.596 176.600 0.030 0.000 1.052 229 K CA 1.911 58.214 56.287 0.026 0.000 0.974 229 K CB -0.475 32.032 32.500 0.011 0.000 0.734 229 K HN 0.808 nan 8.250 nan 0.000 0.447 230 G N 0.591 109.401 108.800 0.016 0.000 2.776 230 G HA2 0.226 4.186 3.960 0.000 0.000 0.209 230 G HA3 0.226 4.186 3.960 0.000 0.000 0.209 230 G C 0.499 175.422 174.900 0.038 0.000 1.145 230 G CA 0.601 45.712 45.100 0.018 0.000 0.791 230 G HN 0.646 nan 8.290 nan 0.000 0.530 231 G N -1.105 107.733 108.800 0.063 0.000 2.756 231 G HA2 -0.123 3.837 3.960 0.000 0.000 0.678 231 G HA3 -0.123 3.837 3.960 0.000 0.000 0.678 231 G C -0.570 174.342 174.900 0.020 0.000 1.349 231 G CA -0.544 44.627 45.100 0.119 0.000 0.847 231 G HN 0.365 nan 8.290 nan 0.000 0.548 232 L N -0.304 120.904 121.223 -0.024 0.000 2.400 232 L HA 0.804 5.144 4.340 0.000 0.000 0.264 232 L C 0.719 177.516 176.870 -0.122 0.000 1.061 232 L CA -0.266 54.416 54.840 -0.265 0.000 0.799 232 L CB 1.738 43.287 42.059 -0.851 0.000 1.240 232 L HN 0.938 nan 8.230 nan 0.000 0.461 233 S N 3.314 118.914 115.700 -0.166 0.000 2.542 233 S HA 0.613 5.083 4.470 0.000 0.000 0.245 233 S C -0.756 173.757 174.600 -0.146 0.000 1.325 233 S CA -0.607 57.530 58.200 -0.105 0.000 1.176 233 S CB -0.300 62.851 63.200 -0.082 0.000 1.045 233 S HN 0.425 nan 8.310 nan 0.000 0.481 234 I N 1.797 122.278 120.570 -0.148 0.000 2.918 234 I HA 0.635 4.805 4.170 0.000 0.000 0.301 234 I C -1.231 174.761 176.117 -0.209 0.000 1.312 234 I CA -1.282 59.885 61.300 -0.223 0.000 1.007 234 I CB 1.849 39.630 38.000 -0.365 0.000 1.281 234 I HN 0.161 nan 8.210 nan 0.000 0.440 235 I N 1.679 122.158 120.570 -0.153 0.000 2.707 235 I HA 0.366 4.536 4.170 0.000 0.000 0.309 235 I C 0.436 176.523 176.117 -0.049 0.000 1.001 235 I CA -0.733 60.537 61.300 -0.049 0.000 1.129 235 I CB 1.692 39.709 38.000 0.027 0.000 1.308 235 I HN 0.681 nan 8.210 nan 0.000 0.466 236 S N 4.286 120.045 115.700 0.099 0.000 2.399 236 S HA 0.422 4.892 4.470 0.000 0.000 0.301 236 S C -1.764 172.897 174.600 0.101 0.000 1.093 236 S CA -0.878 57.433 58.200 0.186 0.000 1.077 236 S CB -0.405 62.938 63.200 0.239 0.000 0.980 236 S HN 0.427 nan 8.310 nan 0.000 0.494 317 V N 3.527 123.264 119.914 -0.296 0.000 2.277 317 V HA 0.284 4.404 4.120 0.000 0.000 0.269 317 V C 1.626 177.498 176.094 -0.369 0.000 1.036 317 V CA -0.685 61.472 62.300 -0.239 0.000 0.821 317 V CB 0.242 31.985 31.823 -0.133 0.000 1.052 317 V HN 1.195 nan 8.190 nan 0.000 0.462 318 c N 0.401 118.749 118.600 -0.420 0.000 2.754 318 c HA 0.115 4.685 4.570 0.000 0.000 0.276 318 c C 1.987 175.770 174.090 -0.513 0.000 1.264 318 c CA 0.257 56.151 56.329 -0.724 0.000 1.700 318 c CB -1.170 40.797 42.510 -0.904 0.000 1.885 318 c HN 0.719 nan 8.230 nan 0.000 0.607 319 T N 0.953 115.333 114.554 -0.291 0.000 3.169 319 T HA 0.408 4.758 4.350 0.000 0.000 0.250 319 T C 0.982 175.595 174.700 -0.145 0.000 1.111 319 T CA 0.776 62.767 62.100 -0.182 0.000 1.010 319 T CB -0.595 68.201 68.868 -0.119 0.000 0.984 319 T HN 0.741 nan 8.240 nan 0.000 0.537 320 A N 1.288 123.998 122.820 -0.184 0.000 2.346 320 A HA 0.421 4.741 4.320 0.000 0.000 0.252 320 A C 0.364 177.917 177.584 -0.053 0.000 1.089 320 A CA -0.401 51.572 52.037 -0.107 0.000 0.797 320 A CB 0.221 19.149 19.000 -0.119 0.000 1.047 320 A HN 0.485 nan 8.150 nan 0.000 0.494 321 K N 0.184 120.582 120.400 -0.003 0.000 2.368 321 K HA 0.208 4.529 4.320 0.000 0.000 0.282 321 K C -0.373 176.273 176.600 0.076 0.000 1.035 321 K CA -0.331 55.981 56.287 0.043 0.000 0.973 321 K CB 0.257 32.784 32.500 0.046 0.000 0.957 321 K HN 0.465 nan 8.250 nan 0.000 0.474 322 L N 3.504 124.812 121.223 0.140 0.000 2.766 322 L HA 0.251 4.592 4.340 0.000 0.000 0.242 322 L C 0.301 177.276 176.870 0.175 0.000 1.136 322 L CA 0.593 55.544 54.840 0.185 0.000 0.933 322 L CB -0.406 41.835 42.059 0.305 0.000 1.241 322 L HN 0.574 nan 8.230 nan 0.000 0.522 323 R N 0.130 120.734 120.500 0.173 0.000 2.668 323 R HA 0.652 4.992 4.340 0.000 0.000 0.272 323 R C -2.190 174.179 176.300 0.116 0.000 1.019 323 R CA -0.634 55.561 56.100 0.159 0.000 0.894 323 R CB 2.362 32.840 30.300 0.296 0.000 1.228 323 R HN -0.049 nan 8.270 nan 0.000 0.460 324 L N 2.665 123.944 121.223 0.093 0.000 2.565 324 L HA 0.378 4.718 4.340 0.000 0.000 0.261 324 L C -1.533 175.380 176.870 0.071 0.000 0.932 324 L CA -0.511 54.374 54.840 0.074 0.000 0.878 324 L CB 2.152 44.247 42.059 0.060 0.000 1.333 324 L HN 0.653 nan 8.230 nan 0.000 0.409 325 N N 4.659 123.392 118.700 0.055 0.000 2.488 325 N HA 0.359 5.099 4.740 0.000 0.000 0.274 325 N C 0.270 175.798 175.510 0.030 0.000 1.111 325 N CA -0.091 52.986 53.050 0.044 0.000 0.974 325 N CB 1.101 39.601 38.487 0.021 0.000 1.089 325 N HN 0.763 nan 8.380 nan 0.000 0.465 326 I N 0.274 120.876 120.570 0.054 0.000 3.947 326 I HA 0.448 4.619 4.170 0.000 0.000 0.327 326 I C 0.822 176.850 176.117 -0.148 0.000 1.519 326 I CA -0.733 60.568 61.300 0.002 0.000 1.122 326 I CB 0.523 38.558 38.000 0.058 0.000 1.146 326 I HN 0.261 nan 8.210 nan 0.000 0.442 327 G N 2.191 110.912 108.800 -0.132 0.000 2.504 327 G HA2 0.343 4.303 3.960 0.000 0.000 0.257 327 G HA3 0.343 4.303 3.960 0.000 0.000 0.257 327 G C -1.777 172.967 174.900 -0.260 0.000 1.451 327 G CA -0.609 44.322 45.100 -0.281 0.000 1.059 327 G HN 0.064 nan 8.290 nan 0.000 0.550 328 P HA -0.036 nan 4.420 nan 0.000 0.221 328 P C 2.224 179.468 177.300 -0.093 0.000 1.150 328 P CA 1.818 64.847 63.100 -0.119 0.000 0.800 328 P CB 0.049 31.711 31.700 -0.063 0.000 0.787 329 S N -0.578 115.077 115.700 -0.076 0.000 2.382 329 S HA -0.100 4.370 4.470 0.000 0.000 0.228 329 S C 1.303 175.865 174.600 -0.063 0.000 1.027 329 S CA 0.778 58.943 58.200 -0.060 0.000 0.991 329 S CB -1.587 61.587 63.200 -0.043 0.000 0.823 329 S HN 0.282 nan 8.310 nan 0.000 0.469 330 S N 1.208 116.866 115.700 -0.070 0.000 2.589 330 S HA 0.378 4.848 4.470 0.000 0.000 0.265 330 S C 0.063 174.622 174.600 -0.068 0.000 1.342 330 S CA -0.439 57.725 58.200 -0.059 0.000 1.005 330 S CB 0.778 63.945 63.200 -0.056 0.000 0.909 330 S HN 0.331 nan 8.310 nan 0.000 0.555 331 S N 2.208 117.877 115.700 -0.052 0.000 2.474 331 S HA 0.433 4.903 4.470 0.000 0.000 0.276 331 S C -2.516 172.057 174.600 -0.044 0.000 1.227 331 S CA -1.516 56.653 58.200 -0.052 0.000 1.050 331 S CB -0.321 62.858 63.200 -0.035 0.000 0.939 331 S HN 0.586 nan 8.310 nan 0.000 0.490 332 P HA 0.223 nan 4.420 nan 0.000 0.271 332 P C -0.084 177.217 177.300 0.002 0.000 1.216 332 P CA -0.303 62.789 63.100 -0.013 0.000 0.776 332 P CB 0.534 32.252 31.700 0.030 0.000 0.881 333 D N 1.389 121.782 120.400 -0.012 0.000 2.149 333 D HA 0.019 4.659 4.640 0.000 0.000 0.201 333 D C 0.661 176.964 176.300 0.004 0.000 0.972 333 D CA 1.464 55.453 54.000 -0.020 0.000 0.835 333 D CB 0.044 40.808 40.800 -0.060 0.000 0.966 333 D HN 0.344 nan 8.370 nan 0.000 0.476 334 I N 0.074 120.658 120.570 0.023 0.000 2.447 334 I HA 0.223 4.393 4.170 0.000 0.000 0.287 334 I C -1.335 174.872 176.117 0.150 0.000 1.023 334 I CA -1.068 60.271 61.300 0.064 0.000 1.083 334 I CB 2.109 40.130 38.000 0.034 0.000 1.245 334 I HN -0.205 nan 8.210 nan 0.000 0.434 335 Y N 6.948 127.258 120.300 0.016 0.000 2.425 335 Y HA 0.530 5.081 4.550 0.000 0.000 0.344 335 Y C -1.020 174.889 175.900 0.014 0.000 0.969 335 Y CA -0.954 57.153 58.100 0.011 0.000 1.052 335 Y CB 1.603 40.072 38.460 0.015 0.000 1.215 335 Y HN 0.495 nan 8.280 nan 0.000 0.451 336 N N 7.493 125.704 118.700 -0.816 0.000 2.504 336 N HA 0.357 5.097 4.740 0.000 0.000 0.280 336 N C -2.553 172.354 175.510 -1.004 0.000 1.052 336 N CA -2.355 50.268 53.050 -0.711 0.000 0.887 336 N CB 2.570 40.789 38.487 -0.447 0.000 1.323 336 N HN 0.326 nan 8.380 nan 0.000 0.509 337 P HA -0.087 nan 4.420 nan 0.000 0.220 337 P C 0.295 177.575 177.300 -0.034 0.000 1.144 337 P CA 1.289 64.206 63.100 -0.305 0.000 0.800 337 P CB 0.513 32.191 31.700 -0.037 0.000 0.772 338 E N -2.529 117.570 120.200 -0.169 0.000 2.498 338 E HA 0.285 4.635 4.350 0.000 0.000 0.203 338 E C 1.312 177.818 176.600 -0.157 0.000 1.013 338 E CA 0.158 56.533 56.400 -0.042 0.000 0.927 338 E CB 0.384 30.023 29.700 -0.101 0.000 1.012 338 E HN 0.176 nan 8.360 nan 0.000 0.482 339 A N -0.224 122.270 122.820 -0.543 0.000 1.933 339 A HA 0.621 4.941 4.320 0.000 0.000 0.198 339 A C 1.106 178.200 177.584 -0.816 0.000 1.617 339 A CA 0.829 52.528 52.037 -0.563 0.000 1.039 339 A CB 0.767 19.521 19.000 -0.411 0.000 1.066 339 A HN 0.247 nan 8.150 nan 0.000 0.484 340 G N -0.402 107.869 108.800 -0.881 0.000 2.260 340 G HA2 0.399 4.359 3.960 0.000 0.000 0.250 340 G HA3 0.399 4.359 3.960 0.000 0.000 0.250 340 G C -0.813 174.058 174.900 -0.049 0.000 1.340 340 G CA -0.016 44.831 45.100 -0.422 0.000 1.056 340 G HN 1.208 nan 8.290 nan 0.000 0.471 341 R N -1.421 119.147 120.500 0.114 0.000 2.734 341 R HA 0.816 5.156 4.340 0.000 0.000 0.271 341 R C -1.642 174.729 176.300 0.119 0.000 1.021 341 R CA -1.068 55.140 56.100 0.180 0.000 0.893 341 R CB 1.465 31.929 30.300 0.273 0.000 1.244 341 R HN 0.791 nan 8.270 nan 0.000 0.464 342 I N 0.891 121.506 120.570 0.075 0.000 2.607 342 I HA 0.496 4.666 4.170 0.000 0.000 0.290 342 I C -0.935 175.160 176.117 -0.036 0.000 1.129 342 I CA -0.781 60.521 61.300 0.002 0.000 1.042 342 I CB 1.839 39.797 38.000 -0.070 0.000 1.242 342 I HN 0.642 nan 8.210 nan 0.000 0.421 343 K N 3.959 124.328 120.400 -0.052 0.000 2.482 343 K HA 0.663 4.983 4.320 0.000 0.000 0.251 343 K C -0.848 175.712 176.600 -0.067 0.000 0.936 343 K CA -0.230 56.021 56.287 -0.060 0.000 0.791 343 K CB 2.764 35.226 32.500 -0.064 0.000 1.213 343 K HN 0.878 nan 8.250 nan 0.000 0.428 344 T N -1.090 113.421 114.554 -0.073 0.000 2.908 344 T HA 0.579 4.929 4.350 0.000 0.000 0.290 344 T C -0.888 173.787 174.700 -0.041 0.000 1.034 344 T CA -0.797 61.260 62.100 -0.071 0.000 1.010 344 T CB 1.777 70.585 68.868 -0.099 0.000 1.068 344 T HN 0.196 nan 8.240 nan 0.000 0.481 345 V N 2.757 122.655 119.914 -0.026 0.000 2.540 345 V HA 0.831 4.951 4.120 0.000 0.000 0.302 345 V C -0.167 175.927 176.094 0.000 0.000 1.035 345 V CA 0.243 62.541 62.300 -0.003 0.000 0.873 345 V CB 1.508 33.344 31.823 0.021 0.000 0.992 345 V HN 1.491 nan 8.190 nan 0.000 0.428 346 T N 1.835 116.391 114.554 0.004 0.000 2.742 346 T HA 0.388 4.738 4.350 0.000 0.000 0.282 346 T C 1.152 175.866 174.700 0.023 0.000 1.025 346 T CA 0.116 62.221 62.100 0.009 0.000 1.020 346 T CB 1.203 70.068 68.868 -0.006 0.000 1.317 346 T HN 0.991 nan 8.240 nan 0.000 0.538 347 S N -0.057 115.659 115.700 0.027 0.000 2.469 347 S HA -0.023 4.447 4.470 0.000 0.000 0.238 347 S C 1.848 176.467 174.600 0.032 0.000 0.998 347 S CA 0.526 58.750 58.200 0.040 0.000 0.957 347 S CB -0.955 62.269 63.200 0.039 0.000 0.764 347 S HN 0.578 nan 8.310 nan 0.000 0.514 348 L N 0.812 122.045 121.223 0.017 0.000 2.376 348 L HA -0.004 4.336 4.340 0.000 0.000 0.219 348 L C 1.376 178.254 176.870 0.014 0.000 1.133 348 L CA 1.149 55.996 54.840 0.012 0.000 0.816 348 L CB -0.409 41.651 42.059 0.001 0.000 0.933 348 L HN 0.320 nan 8.230 nan 0.000 0.449 349 D N -1.181 119.229 120.400 0.018 0.000 2.525 349 D HA 0.072 4.712 4.640 0.000 0.000 0.248 349 D C 0.129 176.448 176.300 0.032 0.000 1.000 349 D CA 0.180 54.192 54.000 0.020 0.000 0.923 349 D CB 0.648 41.458 40.800 0.016 0.000 1.101 349 D HN -0.066 nan 8.370 nan 0.000 0.493 350 L N 1.174 122.422 121.223 0.041 0.000 2.433 350 L HA 0.378 4.718 4.340 0.000 0.000 0.256 350 L C -2.211 174.699 176.870 0.067 0.000 1.063 350 L CA -2.122 52.750 54.840 0.053 0.000 0.922 350 L CB 1.539 43.633 42.059 0.058 0.000 1.238 350 L HN -0.233 nan 8.230 nan 0.000 0.466 351 P HA -0.202 nan 4.420 nan 0.000 0.218 351 P C 1.735 179.130 177.300 0.158 0.000 1.146 351 P CA 1.037 64.195 63.100 0.096 0.000 0.820 351 P CB 0.313 32.063 31.700 0.083 0.000 0.778 352 V N -0.925 119.070 119.914 0.135 0.000 2.626 352 V HA -0.182 3.938 4.120 0.000 0.000 0.252 352 V C 1.967 178.197 176.094 0.225 0.000 1.067 352 V CA 1.390 63.793 62.300 0.171 0.000 1.081 352 V CB -1.134 30.729 31.823 0.066 0.000 0.686 352 V HN -0.041 nan 8.190 nan 0.000 0.468 353 L N 1.253 122.567 121.223 0.151 0.000 2.189 353 L HA -0.183 4.157 4.340 0.000 0.000 0.214 353 L C 2.649 179.601 176.870 0.135 0.000 1.097 353 L CA 2.514 57.429 54.840 0.125 0.000 0.764 353 L CB -1.228 40.881 42.059 0.083 0.000 0.900 353 L HN 0.605 nan 8.230 nan 0.000 0.436 354 R N -2.434 118.159 120.500 0.155 0.000 2.189 354 R HA -0.185 4.155 4.340 0.000 0.000 0.223 354 R C 1.910 178.225 176.300 0.024 0.000 1.092 354 R CA 1.398 57.535 56.100 0.063 0.000 0.989 354 R CB -0.781 29.526 30.300 0.012 0.000 0.876 354 R HN 0.271 nan 8.270 nan 0.000 0.457 355 W N 0.900 122.209 121.300 0.015 0.000 2.523 355 W HA 0.218 4.878 4.660 0.000 0.000 0.278 355 W C 1.765 178.294 176.519 0.016 0.000 1.236 355 W CA 0.314 57.670 57.345 0.018 0.000 1.306 355 W CB 0.031 29.507 29.460 0.028 0.000 1.101 355 W HN -0.044 nan 8.180 nan 0.000 0.577 356 L N 0.460 121.817 121.223 0.224 0.000 2.341 356 L HA 0.035 4.375 4.340 0.000 0.000 0.214 356 L C 0.743 177.657 176.870 0.074 0.000 1.115 356 L CA 0.644 55.561 54.840 0.129 0.000 0.820 356 L CB -0.708 41.411 42.059 0.100 0.000 0.944 356 L HN -0.109 nan 8.230 nan 0.000 0.452 357 K N 0.989 121.425 120.400 0.061 0.000 3.125 357 K HA -0.140 4.180 4.320 0.000 0.000 0.268 357 K C -0.628 175.993 176.600 0.035 0.000 1.078 357 K CA 0.699 57.004 56.287 0.030 0.000 0.775 357 K CB -2.105 30.402 32.500 0.012 0.000 1.253 357 K HN 0.326 nan 8.250 nan 0.000 0.486 358 L N -0.212 121.041 121.223 0.049 0.000 2.371 358 L HA 0.550 4.890 4.340 0.000 0.000 0.262 358 L C 0.489 177.396 176.870 0.061 0.000 1.006 358 L CA -0.704 54.171 54.840 0.058 0.000 0.818 358 L CB 2.298 44.396 42.059 0.064 0.000 1.354 358 L HN 0.340 nan 8.230 nan 0.000 0.415 359 S N 0.698 116.438 115.700 0.067 0.000 2.705 359 S HA 0.978 5.448 4.470 0.000 0.000 0.280 359 S C -1.193 173.435 174.600 0.047 0.000 1.174 359 S CA -0.565 57.664 58.200 0.049 0.000 0.823 359 S CB 2.327 65.538 63.200 0.018 0.000 1.162 359 S HN 0.892 nan 8.310 nan 0.000 0.487 360 A N 0.086 122.901 122.820 -0.010 0.000 2.574 360 A HA 0.805 5.125 4.320 0.000 0.000 0.297 360 A C -1.305 176.204 177.584 -0.125 0.000 1.062 360 A CA -0.525 51.449 52.037 -0.105 0.000 0.686 360 A CB 1.681 20.594 19.000 -0.145 0.000 1.285 360 A HN 0.926 nan 8.150 nan 0.000 0.403 361 E N 1.402 121.496 120.200 -0.177 0.000 2.218 361 E HA 0.356 4.706 4.350 0.000 0.000 0.263 361 E C -1.506 174.966 176.600 -0.213 0.000 0.879 361 E CA -0.549 55.770 56.400 -0.136 0.000 0.762 361 E CB 0.974 30.627 29.700 -0.078 0.000 1.166 361 E HN 0.754 nan 8.360 nan 0.000 0.415 362 H N 3.193 122.072 119.070 -0.317 0.000 2.517 362 H HA 0.542 5.098 4.556 0.000 0.000 0.317 362 H C -0.761 174.246 175.328 -0.536 0.000 1.080 362 H CA -0.002 55.766 56.048 -0.467 0.000 1.301 362 H CB 1.338 30.911 29.762 -0.316 0.000 1.425 362 H HN 0.688 nan 8.280 nan 0.000 0.471 363 G N 1.999 110.151 108.800 -1.080 0.000 2.498 363 G HA2 0.445 4.405 3.960 0.000 0.000 0.312 363 G HA3 0.445 4.405 3.960 0.000 0.000 0.312 363 G C -1.262 173.343 174.900 -0.492 0.000 1.230 363 G CA -0.623 43.996 45.100 -0.800 0.000 0.968 363 G HN 0.548 nan 8.290 nan 0.000 0.481 364 S N -0.210 115.470 115.700 -0.032 0.000 2.649 364 S HA 0.550 5.020 4.470 0.000 0.000 0.274 364 S C -1.026 173.677 174.600 0.172 0.000 1.176 364 S CA -0.586 57.658 58.200 0.075 0.000 0.988 364 S CB 0.527 63.802 63.200 0.125 0.000 1.071 364 S HN 0.512 nan 8.310 nan 0.000 0.478 365 L N 5.186 126.551 121.223 0.238 0.000 2.341 365 L HA 0.560 4.900 4.340 0.000 0.000 0.278 365 L C 0.388 177.414 176.870 0.260 0.000 1.005 365 L CA -0.964 54.001 54.840 0.207 0.000 0.818 365 L CB 1.492 43.702 42.059 0.251 0.000 1.259 365 L HN 0.722 nan 8.230 nan 0.000 0.418 366 H N 1.362 120.482 119.070 0.084 0.000 2.822 366 H HA 0.042 4.598 4.556 0.000 0.000 0.373 366 H C 0.038 175.393 175.328 0.044 0.000 1.223 366 H CA -0.511 55.570 56.048 0.055 0.000 1.436 366 H CB 0.917 30.689 29.762 0.017 0.000 1.439 366 H HN 0.422 nan 8.280 nan 0.000 0.618 367 K N 1.130 121.629 120.400 0.164 0.000 2.451 367 K HA -0.152 4.168 4.320 0.000 0.000 0.280 367 K C -0.024 176.605 176.600 0.049 0.000 1.020 367 K CA 0.619 56.957 56.287 0.084 0.000 1.008 367 K CB 0.078 32.609 32.500 0.051 0.000 0.917 367 K HN 0.802 nan 8.250 nan 0.000 0.478 368 N N 0.227 118.934 118.700 0.011 0.000 2.936 368 N HA -0.262 4.478 4.740 0.000 0.000 0.236 368 N C -0.854 174.634 175.510 -0.037 0.000 0.930 368 N CA 0.620 53.657 53.050 -0.022 0.000 0.966 368 N CB -0.744 37.733 38.487 -0.016 0.000 1.090 368 N HN 0.659 nan 8.380 nan 0.000 0.592 369 A N 0.746 123.553 122.820 -0.021 0.000 2.351 369 A HA 0.648 4.968 4.320 0.000 0.000 0.257 369 A C 0.445 177.974 177.584 -0.091 0.000 1.087 369 A CA -0.062 51.939 52.037 -0.060 0.000 0.798 369 A CB 0.387 19.348 19.000 -0.065 0.000 1.033 369 A HN 0.329 nan 8.150 nan 0.000 0.488 370 M N 0.543 120.070 119.600 -0.122 0.000 2.658 370 M HA 0.844 5.324 4.480 0.000 0.000 0.295 370 M C -1.144 175.064 176.300 -0.152 0.000 1.248 370 M CA -0.752 54.429 55.300 -0.199 0.000 0.843 370 M CB 1.915 34.387 32.600 -0.214 0.000 1.749 370 M HN 0.628 nan 8.290 nan 0.000 0.464 371 F N 0.737 120.600 119.950 -0.145 0.000 2.422 371 F HA 0.716 5.243 4.527 0.000 0.000 0.333 371 F C -0.152 175.433 175.800 -0.359 0.000 1.095 371 F CA -1.602 56.167 58.000 -0.385 0.000 1.038 371 F CB 0.125 38.787 39.000 -0.562 0.000 1.156 371 F HN 0.578 nan 8.300 nan 0.000 0.483 372 V N 0.131 119.955 119.914 -0.149 0.000 2.901 372 V HA 0.245 4.365 4.120 0.000 0.000 0.307 372 V C -2.419 173.770 176.094 0.158 0.000 1.084 372 V CA -1.621 60.659 62.300 -0.033 0.000 1.184 372 V CB -0.490 31.292 31.823 -0.069 0.000 0.941 372 V HN 0.712 nan 8.190 nan 0.000 0.493 373 P HA 0.130 nan 4.420 nan 0.000 0.261 373 P C -0.439 176.985 177.300 0.207 0.000 1.173 373 P CA 0.952 64.139 63.100 0.145 0.000 0.760 373 P CB -0.028 31.722 31.700 0.083 0.000 0.783 374 H N 1.207 120.338 119.070 0.101 0.000 2.981 374 H HA 0.501 5.057 4.556 0.000 0.000 0.327 374 H C -1.522 173.894 175.328 0.147 0.000 1.342 374 H CA -0.860 55.227 56.048 0.066 0.000 1.123 374 H CB 0.835 30.611 29.762 0.024 0.000 1.851 374 H HN 0.447 nan 8.280 nan 0.000 0.531 375 Y N -0.368 120.007 120.300 0.126 0.000 2.581 375 Y HA 0.495 5.045 4.550 0.000 0.000 0.345 375 Y C -1.197 174.788 175.900 0.141 0.000 1.036 375 Y CA -1.277 56.858 58.100 0.059 0.000 1.042 375 Y CB 1.232 39.729 38.460 0.062 0.000 1.289 375 Y HN 0.536 nan 8.280 nan 0.000 0.471 376 N N 2.493 121.356 118.700 0.272 0.000 2.434 376 N HA 0.159 4.899 4.740 0.000 0.000 0.272 376 N C 0.140 175.813 175.510 0.272 0.000 1.040 376 N CA -0.327 52.830 53.050 0.177 0.000 0.956 376 N CB 2.188 40.744 38.487 0.115 0.000 1.108 376 N HN 0.691 nan 8.380 nan 0.000 0.481 377 L N 2.332 123.662 121.223 0.179 0.000 2.056 377 L HA -0.132 4.208 4.340 0.000 0.000 0.207 377 L C 1.193 178.147 176.870 0.140 0.000 1.078 377 L CA 1.535 56.504 54.840 0.216 0.000 0.749 377 L CB -0.310 41.821 42.059 0.120 0.000 0.901 377 L HN 0.693 nan 8.230 nan 0.000 0.433 378 N N -1.820 116.933 118.700 0.088 0.000 2.545 378 N HA 0.435 5.175 4.740 0.000 0.000 0.283 378 N C -0.672 174.859 175.510 0.035 0.000 1.596 378 N CA 0.425 53.507 53.050 0.053 0.000 0.862 378 N CB 0.415 38.925 38.487 0.038 0.000 1.422 378 N HN 0.028 nan 8.380 nan 0.000 0.489 379 A N 0.172 123.015 122.820 0.039 0.000 2.589 379 A HA 0.577 4.897 4.320 0.000 0.000 0.296 379 A C -1.443 176.147 177.584 0.011 0.000 1.062 379 A CA -0.797 51.254 52.037 0.022 0.000 0.686 379 A CB 1.072 20.086 19.000 0.024 0.000 1.282 379 A HN 0.154 nan 8.150 nan 0.000 0.404 380 N N 0.822 119.515 118.700 -0.011 0.000 2.524 380 N HA 0.532 5.272 4.740 0.000 0.000 0.283 380 N C -0.478 175.021 175.510 -0.017 0.000 1.142 380 N CA 0.043 53.069 53.050 -0.040 0.000 0.984 380 N CB 1.630 40.077 38.487 -0.067 0.000 1.155 380 N HN 0.507 nan 8.380 nan 0.000 0.467 381 S N 1.143 116.823 115.700 -0.033 0.000 2.501 381 S HA 0.556 5.026 4.470 0.000 0.000 0.301 381 S C -0.220 174.370 174.600 -0.017 0.000 1.096 381 S CA -0.701 57.498 58.200 -0.002 0.000 1.063 381 S CB 1.001 64.198 63.200 -0.006 0.000 1.042 381 S HN 0.282 nan 8.310 nan 0.000 0.494 382 I N 3.603 124.211 120.570 0.063 0.000 2.382 382 I HA 0.380 4.550 4.170 0.000 0.000 0.285 382 I C -0.466 175.725 176.117 0.125 0.000 1.007 382 I CA -0.388 60.956 61.300 0.074 0.000 1.142 382 I CB 0.890 38.974 38.000 0.140 0.000 1.289 382 I HN 0.548 nan 8.210 nan 0.000 0.453 383 I N 6.913 127.502 120.570 0.033 0.000 2.312 383 I HA 0.144 4.314 4.170 0.000 0.000 0.291 383 I C -0.685 175.504 176.117 0.121 0.000 1.031 383 I CA -0.582 60.744 61.300 0.042 0.000 1.293 383 I CB 0.699 38.674 38.000 -0.042 0.000 1.403 383 I HN 0.424 nan 8.210 nan 0.000 0.484 384 Y N 7.014 127.330 120.300 0.027 0.000 2.328 384 Y HA 0.652 5.202 4.550 0.000 0.000 0.337 384 Y C -0.070 175.863 175.900 0.056 0.000 0.966 384 Y CA -1.026 57.109 58.100 0.058 0.000 1.136 384 Y CB 1.338 39.868 38.460 0.117 0.000 1.170 384 Y HN 0.600 nan 8.280 nan 0.000 0.470 385 A N 6.997 129.520 122.820 -0.495 0.000 2.320 385 A HA 0.432 4.752 4.320 0.000 0.000 0.287 385 A C -0.083 177.172 177.584 -0.547 0.000 1.181 385 A CA -0.411 51.415 52.037 -0.352 0.000 0.831 385 A CB 0.245 19.257 19.000 0.020 0.000 1.102 385 A HN 1.061 nan 8.150 nan 0.000 0.513 386 L N 0.605 121.605 121.223 -0.371 0.000 2.425 386 L HA 0.296 4.636 4.340 0.000 0.000 0.215 386 L C 0.665 177.484 176.870 -0.085 0.000 1.065 386 L CA 0.662 55.397 54.840 -0.174 0.000 0.842 386 L CB 0.095 42.105 42.059 -0.081 0.000 1.033 386 L HN 0.648 nan 8.230 nan 0.000 0.474 387 K N -0.292 120.027 120.400 -0.134 0.000 2.557 387 K HA 0.549 4.869 4.320 0.000 0.000 0.257 387 K C -0.264 176.380 176.600 0.074 0.000 0.933 387 K CA 0.281 56.558 56.287 -0.018 0.000 0.820 387 K CB 1.527 34.023 32.500 -0.007 0.000 1.330 387 K HN 0.104 nan 8.250 nan 0.000 0.432 388 G N 2.645 111.533 108.800 0.147 0.000 2.697 388 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 388 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 388 G C -1.082 174.032 174.900 0.357 0.000 1.346 388 G CA -0.075 45.165 45.100 0.232 0.000 0.887 388 G HN 0.686 nan 8.290 nan 0.000 0.569 389 R N -0.666 120.005 120.500 0.285 0.000 2.854 389 R HA 0.802 5.142 4.340 0.000 0.000 0.271 389 R C -0.022 176.103 176.300 -0.291 0.000 0.994 389 R CA -0.107 56.046 56.100 0.089 0.000 0.945 389 R CB 2.138 32.454 30.300 0.026 0.000 1.194 389 R HN 1.536 nan 8.270 nan 0.000 0.476 390 A N 1.134 123.581 122.820 -0.623 0.000 2.515 390 A HA 0.531 4.851 4.320 0.000 0.000 0.298 390 A C -1.280 176.055 177.584 -0.415 0.000 1.059 390 A CA -0.742 50.798 52.037 -0.828 0.000 0.698 390 A CB 1.782 19.660 19.000 -1.869 0.000 1.289 390 A HN 0.583 nan 8.150 nan 0.000 0.404 391 R N 1.568 121.880 120.500 -0.313 0.000 2.202 391 R HA 0.532 4.872 4.340 0.000 0.000 0.334 391 R C -1.660 174.537 176.300 -0.173 0.000 1.036 391 R CA -0.359 55.632 56.100 -0.182 0.000 0.878 391 R CB 0.236 30.443 30.300 -0.155 0.000 1.067 391 R HN 0.584 nan 8.270 nan 0.000 0.457 392 L N 3.305 124.513 121.223 -0.024 0.000 2.334 392 L HA 0.415 4.755 4.340 0.000 0.000 0.273 392 L C -0.252 176.701 176.870 0.139 0.000 1.013 392 L CA -0.349 54.514 54.840 0.039 0.000 0.816 392 L CB 2.064 44.186 42.059 0.105 0.000 1.278 392 L HN 0.513 nan 8.230 nan 0.000 0.431 393 Q N 1.694 121.543 119.800 0.081 0.000 2.375 393 Q HA 0.762 5.102 4.340 0.000 0.000 0.271 393 Q C -1.423 174.650 176.000 0.123 0.000 1.074 393 Q CA -0.792 55.071 55.803 0.101 0.000 0.808 393 Q CB 3.377 32.122 28.738 0.012 0.000 1.327 393 Q HN 0.464 nan 8.270 nan 0.000 0.441 394 V N 1.419 121.429 119.914 0.160 0.000 2.638 394 V HA 0.795 4.915 4.120 0.000 0.000 0.306 394 V C -1.068 175.079 176.094 0.088 0.000 1.052 394 V CA -0.583 61.797 62.300 0.133 0.000 0.885 394 V CB 1.816 33.740 31.823 0.167 0.000 0.999 394 V HN 0.617 nan 8.190 nan 0.000 0.424 395 V N 4.582 124.504 119.914 0.013 0.000 2.769 395 V HA 0.786 4.906 4.120 0.000 0.000 0.312 395 V C -0.222 175.666 176.094 -0.343 0.000 1.061 395 V CA -0.317 61.922 62.300 -0.101 0.000 0.931 395 V CB 1.744 33.522 31.823 -0.075 0.000 1.010 395 V HN 1.206 nan 8.190 nan 0.000 0.433 396 N N 2.775 121.175 118.700 -0.501 0.000 2.620 396 N HA 0.231 4.971 4.740 0.000 0.000 0.307 396 N C 1.144 176.359 175.510 -0.491 0.000 1.316 396 N CA 0.056 52.544 53.050 -0.938 0.000 0.931 396 N CB 0.081 38.095 38.487 -0.788 0.000 1.116 396 N HN 1.100 nan 8.380 nan 0.000 0.573 397 C N -2.662 116.406 119.300 -0.386 0.000 2.576 397 C HA 0.364 4.824 4.460 0.000 0.000 0.267 397 C C 0.442 175.348 174.990 -0.141 0.000 1.364 397 C CA -0.485 58.408 59.018 -0.209 0.000 1.723 397 C CB -2.083 25.575 27.740 -0.136 0.000 1.778 397 C HN 0.637 nan 8.230 nan 0.000 0.572 398 N N 0.352 118.967 118.700 -0.142 0.000 2.204 398 N HA 0.384 5.124 4.740 0.000 0.000 0.219 398 N C 1.206 176.668 175.510 -0.079 0.000 1.151 398 N CA 0.565 53.561 53.050 -0.090 0.000 0.867 398 N CB 0.628 39.072 38.487 -0.071 0.000 1.043 398 N HN 0.606 nan 8.380 nan 0.000 0.516 399 G N 0.751 109.494 108.800 -0.095 0.000 2.153 399 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 399 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 399 G C -0.434 174.426 174.900 -0.066 0.000 0.994 399 G CA -0.082 44.976 45.100 -0.070 0.000 0.698 399 G HN 0.443 nan 8.290 nan 0.000 0.521 400 N N 0.139 118.789 118.700 -0.085 0.000 2.498 400 N HA 0.479 5.219 4.740 0.000 0.000 0.287 400 N C -0.169 175.306 175.510 -0.060 0.000 1.097 400 N CA -0.196 52.815 53.050 -0.064 0.000 0.973 400 N CB 0.731 39.183 38.487 -0.057 0.000 1.153 400 N HN 0.059 nan 8.380 nan 0.000 0.472 401 T N 1.188 115.720 114.554 -0.036 0.000 2.863 401 T HA 0.084 4.434 4.350 0.000 0.000 0.299 401 T C 1.637 176.343 174.700 0.010 0.000 0.973 401 T CA -0.559 61.531 62.100 -0.017 0.000 0.994 401 T CB 0.234 69.082 68.868 -0.033 0.000 0.961 401 T HN 0.420 nan 8.240 nan 0.000 0.552 402 V N 0.583 120.531 119.914 0.057 0.000 3.129 402 V HA 0.401 4.521 4.120 0.000 0.000 0.259 402 V C 0.258 176.467 176.094 0.191 0.000 1.116 402 V CA 0.371 62.738 62.300 0.112 0.000 1.127 402 V CB -0.746 31.177 31.823 0.166 0.000 0.742 402 V HN 0.613 nan 8.190 nan 0.000 0.474 403 F N 0.840 120.799 119.950 0.016 0.000 2.591 403 F HA 0.703 5.230 4.527 0.000 0.000 0.309 403 F C -1.418 174.373 175.800 -0.015 0.000 1.098 403 F CA -0.896 57.106 58.000 0.003 0.000 0.937 403 F CB 2.230 41.233 39.000 0.006 0.000 1.250 403 F HN -0.002 nan 8.300 nan 0.000 0.447 404 D N 3.722 123.634 120.400 -0.814 0.000 2.826 404 D HA 0.500 5.140 4.640 0.000 0.000 0.239 404 D C -0.539 175.384 176.300 -0.628 0.000 1.329 404 D CA 0.415 54.114 54.000 -0.502 0.000 0.854 404 D CB 0.490 41.141 40.800 -0.249 0.000 1.494 404 D HN 0.964 nan 8.370 nan 0.000 0.540 405 G N 0.723 109.068 108.800 -0.757 0.000 2.500 405 G HA2 0.358 4.318 3.960 0.000 0.000 0.299 405 G HA3 0.358 4.318 3.960 0.000 0.000 0.299 405 G C -1.297 173.522 174.900 -0.135 0.000 1.242 405 G CA -0.732 44.097 45.100 -0.452 0.000 0.859 405 G HN 0.087 nan 8.290 nan 0.000 0.481 406 E N -0.260 119.937 120.200 -0.005 0.000 2.197 406 E HA 0.454 4.804 4.350 0.000 0.000 0.281 406 E C -1.147 175.570 176.600 0.194 0.000 0.995 406 E CA -0.616 55.821 56.400 0.063 0.000 0.808 406 E CB 2.512 32.217 29.700 0.007 0.000 1.093 406 E HN 0.274 nan 8.360 nan 0.000 0.394 407 L N 3.664 124.946 121.223 0.098 0.000 2.276 407 L HA 0.238 4.578 4.340 0.000 0.000 0.286 407 L C -0.421 176.510 176.870 0.102 0.000 1.024 407 L CA -0.028 54.868 54.840 0.093 0.000 0.826 407 L CB 0.729 42.804 42.059 0.027 0.000 1.211 407 L HN 0.550 nan 8.230 nan 0.000 0.422 408 E N 4.628 124.916 120.200 0.146 0.000 2.263 408 E HA 0.778 5.128 4.350 0.000 0.000 0.264 408 E C -0.645 176.045 176.600 0.150 0.000 0.923 408 E CA -1.089 55.414 56.400 0.172 0.000 0.802 408 E CB 1.536 31.307 29.700 0.119 0.000 1.228 408 E HN 0.811 nan 8.360 nan 0.000 0.417 409 A N 1.434 124.335 122.820 0.135 0.000 2.592 409 A HA 0.304 4.624 4.320 0.000 0.000 0.250 409 A C 1.249 178.852 177.584 0.031 0.000 1.017 409 A CA 1.132 53.187 52.037 0.030 0.000 0.794 409 A CB -1.304 17.727 19.000 0.051 0.000 0.917 409 A HN 1.460 nan 8.150 nan 0.000 0.515 410 G N 2.484 111.239 108.800 -0.075 0.000 2.201 410 G HA2 -0.182 3.778 3.960 0.000 0.000 0.212 410 G HA3 -0.182 3.778 3.960 0.000 0.000 0.212 410 G C 0.256 175.379 174.900 0.373 0.000 0.994 410 G CA 0.218 45.415 45.100 0.162 0.000 0.644 410 G HN 0.969 nan 8.290 nan 0.000 0.508 411 R N 0.402 121.033 120.500 0.218 0.000 2.664 411 R HA 0.771 5.111 4.340 0.000 0.000 0.286 411 R C -0.105 176.398 176.300 0.338 0.000 0.967 411 R CA 0.005 56.335 56.100 0.383 0.000 0.933 411 R CB 1.941 32.396 30.300 0.258 0.000 1.146 411 R HN 0.498 nan 8.270 nan 0.000 0.468 412 A N 2.489 125.562 122.820 0.421 0.000 2.324 412 A HA 0.653 4.973 4.320 0.000 0.000 0.330 412 A C -1.230 176.370 177.584 0.027 0.000 1.165 412 A CA -0.605 51.538 52.037 0.176 0.000 0.813 412 A CB 1.121 20.032 19.000 -0.148 0.000 1.197 412 A HN 0.528 nan 8.150 nan 0.000 0.484 413 L N 1.069 122.240 121.223 -0.085 0.000 2.401 413 L HA 0.651 4.991 4.340 0.000 0.000 0.266 413 L C -0.236 176.487 176.870 -0.245 0.000 0.991 413 L CA 0.197 54.895 54.840 -0.238 0.000 0.818 413 L CB 2.501 44.331 42.059 -0.382 0.000 1.321 413 L HN 0.640 nan 8.230 nan 0.000 0.413 414 T N 3.661 118.020 114.554 -0.324 0.000 2.767 414 T HA 0.562 4.912 4.350 0.000 0.000 0.288 414 T C -0.692 173.866 174.700 -0.237 0.000 0.963 414 T CA -0.278 61.641 62.100 -0.303 0.000 1.019 414 T CB 1.008 69.622 68.868 -0.424 0.000 0.923 414 T HN 0.348 nan 8.240 nan 0.000 0.468 415 V N 7.184 126.990 119.914 -0.181 0.000 2.304 415 V HA 0.316 4.436 4.120 0.000 0.000 0.278 415 V C -2.268 173.705 176.094 -0.202 0.000 1.018 415 V CA -2.202 60.007 62.300 -0.151 0.000 0.814 415 V CB 0.867 32.645 31.823 -0.074 0.000 1.021 415 V HN 0.674 nan 8.190 nan 0.000 0.440 416 P HA 0.077 nan 4.420 nan 0.000 0.272 416 P C -0.146 177.014 177.300 -0.233 0.000 1.230 416 P CA -0.300 62.535 63.100 -0.442 0.000 0.788 416 P CB 0.461 31.624 31.700 -0.895 0.000 0.949 417 Q N 2.459 122.192 119.800 -0.112 0.000 2.304 417 Q HA -0.186 4.154 4.340 0.000 0.000 0.315 417 Q C 0.303 176.363 176.000 0.100 0.000 1.075 417 Q CA 1.087 56.900 55.803 0.018 0.000 0.988 417 Q CB -0.689 28.059 28.738 0.016 0.000 1.146 417 Q HN 0.491 nan 8.270 nan 0.000 0.383 418 N N 1.161 119.966 118.700 0.174 0.000 2.967 418 N HA -0.247 4.493 4.740 0.000 0.000 0.218 418 N C -1.081 174.505 175.510 0.126 0.000 0.870 418 N CA 0.634 53.739 53.050 0.093 0.000 1.030 418 N CB -0.883 37.593 38.487 -0.017 0.000 1.027 418 N HN 0.491 nan 8.380 nan 0.000 0.603 419 Y N 1.408 121.697 120.300 -0.018 0.000 2.442 419 Y HA 0.405 4.955 4.550 0.000 0.000 0.330 419 Y C 0.923 176.838 175.900 0.025 0.000 1.129 419 Y CA -0.379 57.709 58.100 -0.019 0.000 1.365 419 Y CB 0.480 38.928 38.460 -0.020 0.000 1.233 419 Y HN 0.081 nan 8.280 nan 0.000 0.529 420 A N 3.592 126.482 122.820 0.116 0.000 2.354 420 A HA 0.569 4.889 4.320 0.000 0.000 0.269 420 A C -0.651 176.959 177.584 0.043 0.000 1.109 420 A CA -0.483 51.617 52.037 0.104 0.000 0.800 420 A CB 0.586 19.642 19.000 0.093 0.000 1.045 420 A HN 0.620 nan 8.150 nan 0.000 0.489 421 V N 1.303 121.179 119.914 -0.064 0.000 2.789 421 V HA 0.871 4.991 4.120 0.000 0.000 0.311 421 V C -0.180 175.964 176.094 0.084 0.000 1.073 421 V CA 0.298 62.583 62.300 -0.024 0.000 0.921 421 V CB 1.778 33.564 31.823 -0.062 0.000 1.009 421 V HN 1.819 nan 8.190 nan 0.000 0.426 422 A N 4.443 127.355 122.820 0.154 0.000 2.594 422 A HA 1.080 5.400 4.320 0.000 0.000 0.291 422 A C -0.762 176.686 177.584 -0.226 0.000 1.105 422 A CA -0.212 51.893 52.037 0.113 0.000 0.694 422 A CB 2.013 21.026 19.000 0.021 0.000 1.291 422 A HN 2.351 nan 8.150 nan 0.000 0.410 423 A N 0.635 123.046 122.820 -0.682 0.000 2.566 423 A HA 0.740 5.060 4.320 0.000 0.000 0.297 423 A C -0.990 176.243 177.584 -0.584 0.000 1.059 423 A CA -0.403 51.198 52.037 -0.727 0.000 0.691 423 A CB 1.353 19.702 19.000 -1.085 0.000 1.282 423 A HN 0.987 nan 8.150 nan 0.000 0.401 424 K N 1.607 121.773 120.400 -0.390 0.000 2.502 424 K HA 0.525 4.845 4.320 0.000 0.000 0.254 424 K C -0.282 176.162 176.600 -0.260 0.000 0.947 424 K CA -0.201 55.919 56.287 -0.277 0.000 0.834 424 K CB 1.546 33.932 32.500 -0.190 0.000 1.112 424 K HN 0.793 nan 8.250 nan 0.000 0.427 425 S N 4.088 119.674 115.700 -0.188 0.000 2.549 425 S HA 0.121 4.591 4.470 0.000 0.000 0.286 425 S C 0.721 175.276 174.600 -0.076 0.000 1.314 425 S CA -0.265 57.862 58.200 -0.120 0.000 1.062 425 S CB 0.238 63.491 63.200 0.089 0.000 0.865 425 S HN 0.666 nan 8.310 nan 0.000 0.498 426 L N 3.634 124.813 121.223 -0.073 0.000 2.766 426 L HA 0.297 4.637 4.340 0.000 0.000 0.242 426 L C 0.418 177.296 176.870 0.014 0.000 1.136 426 L CA -0.221 54.597 54.840 -0.037 0.000 0.933 426 L CB 0.365 42.388 42.059 -0.060 0.000 1.241 426 L HN 0.430 nan 8.230 nan 0.000 0.522 427 S N -1.042 114.694 115.700 0.060 0.000 2.648 427 S HA 0.245 4.715 4.470 0.000 0.000 0.305 427 S C 0.261 174.917 174.600 0.093 0.000 1.094 427 S CA -0.760 57.492 58.200 0.086 0.000 0.983 427 S CB 2.151 65.431 63.200 0.133 0.000 1.101 427 S HN 0.025 nan 8.310 nan 0.000 0.514 428 D N 0.864 121.307 120.400 0.073 0.000 2.172 428 D HA -0.107 4.533 4.640 0.000 0.000 0.196 428 D C 0.658 177.015 176.300 0.095 0.000 0.999 428 D CA 1.507 55.543 54.000 0.060 0.000 0.856 428 D CB 0.155 40.977 40.800 0.036 0.000 0.934 428 D HN 0.302 nan 8.370 nan 0.000 0.453 429 R N -0.683 119.893 120.500 0.126 0.000 2.512 429 R HA 0.203 4.543 4.340 0.000 0.000 0.291 429 R C -1.804 174.625 176.300 0.216 0.000 1.097 429 R CA -0.586 55.614 56.100 0.166 0.000 0.940 429 R CB 0.817 31.189 30.300 0.122 0.000 1.198 429 R HN -0.160 nan 8.270 nan 0.000 0.429 430 F N 4.080 124.091 119.950 0.102 0.000 2.388 430 F HA 0.468 4.995 4.527 0.000 0.000 0.358 430 F C -0.658 175.225 175.800 0.138 0.000 1.122 430 F CA -0.276 57.785 58.000 0.103 0.000 1.056 430 F CB 1.285 40.338 39.000 0.088 0.000 1.155 430 F HN 0.447 nan 8.300 nan 0.000 0.461 431 S N 6.089 121.451 115.700 -0.563 0.000 2.536 431 S HA 0.826 5.296 4.470 0.000 0.000 0.298 431 S C -1.299 172.826 174.600 -0.790 0.000 1.083 431 S CA -0.563 57.317 58.200 -0.535 0.000 0.995 431 S CB 1.879 64.966 63.200 -0.189 0.000 1.058 431 S HN 0.793 nan 8.310 nan 0.000 0.488 432 Y N -0.908 118.941 120.300 -0.751 0.000 2.597 432 Y HA 0.819 5.369 4.550 0.000 0.000 0.340 432 Y C -1.417 174.045 175.900 -0.729 0.000 1.097 432 Y CA -1.501 56.208 58.100 -0.651 0.000 1.037 432 Y CB 1.036 39.239 38.460 -0.429 0.000 1.305 432 Y HN 0.705 nan 8.280 nan 0.000 0.463 433 V N 2.014 121.640 119.914 -0.479 0.000 2.540 433 V HA 0.936 5.056 4.120 0.000 0.000 0.302 433 V C -0.996 174.888 176.094 -0.350 0.000 1.035 433 V CA -0.400 61.500 62.300 -0.666 0.000 0.873 433 V CB 1.064 32.134 31.823 -1.255 0.000 0.992 433 V HN 1.353 nan 8.190 nan 0.000 0.428 434 A N 6.688 129.335 122.820 -0.288 0.000 2.291 434 A HA 0.829 5.149 4.320 0.000 0.000 0.311 434 A C -0.926 176.489 177.584 -0.282 0.000 1.224 434 A CA -0.460 51.481 52.037 -0.159 0.000 0.821 434 A CB 0.470 19.488 19.000 0.030 0.000 1.172 434 A HN 0.768 nan 8.150 nan 0.000 0.494 435 F N 1.689 121.623 119.950 -0.027 0.000 2.396 435 F HA 0.485 5.012 4.527 0.000 0.000 0.343 435 F C 0.787 176.571 175.800 -0.027 0.000 1.104 435 F CA 0.108 58.088 58.000 -0.032 0.000 1.161 435 F CB 1.505 40.481 39.000 -0.040 0.000 1.146 435 F HN 0.400 nan 8.300 nan 0.000 0.522 436 K N 0.485 120.973 120.400 0.146 0.000 2.378 436 K HA 0.295 4.615 4.320 0.000 0.000 0.252 436 K C -0.247 176.391 176.600 0.063 0.000 0.931 436 K CA -0.807 55.525 56.287 0.076 0.000 0.794 436 K CB 1.943 34.465 32.500 0.037 0.000 1.181 436 K HN 0.653 nan 8.250 nan 0.000 0.425 437 T N -0.403 114.174 114.554 0.038 0.000 4.029 437 T HA 0.092 4.442 4.350 0.000 0.000 0.226 437 T C 0.077 174.788 174.700 0.018 0.000 0.838 437 T CA -0.388 61.726 62.100 0.023 0.000 0.907 437 T CB -0.737 68.134 68.868 0.006 0.000 1.296 437 T HN 0.462 nan 8.240 nan 0.000 0.711 438 N N 1.063 119.777 118.700 0.023 0.000 2.635 438 N HA 0.023 4.763 4.740 0.000 0.000 0.260 438 N C -0.129 175.391 175.510 0.018 0.000 1.078 438 N CA -0.331 52.728 53.050 0.015 0.000 1.012 438 N CB 2.027 40.521 38.487 0.010 0.000 1.677 438 N HN 0.356 nan 8.380 nan 0.000 0.514 439 D N 1.282 121.692 120.400 0.016 0.000 2.264 439 D HA -0.097 4.543 4.640 0.000 0.000 0.208 439 D C -0.144 176.161 176.300 0.008 0.000 0.966 439 D CA 0.874 54.886 54.000 0.020 0.000 0.864 439 D CB 0.412 41.227 40.800 0.024 0.000 0.933 439 D HN 0.248 nan 8.370 nan 0.000 0.499 440 R N 0.848 121.348 120.500 -0.000 0.000 2.835 440 R HA 0.492 4.832 4.340 0.000 0.000 0.290 440 R C -0.453 175.841 176.300 -0.010 0.000 1.410 440 R CA -0.586 55.509 56.100 -0.008 0.000 1.590 440 R CB 0.861 31.155 30.300 -0.011 0.000 1.288 440 R HN 0.100 nan 8.270 nan 0.000 0.637 441 A N 0.268 123.081 122.820 -0.012 0.000 2.498 441 A HA 0.540 4.860 4.320 0.000 0.000 0.239 441 A C 0.533 178.101 177.584 -0.027 0.000 1.068 441 A CA 0.212 52.242 52.037 -0.011 0.000 0.766 441 A CB 0.447 19.442 19.000 -0.009 0.000 1.003 441 A HN 0.469 nan 8.150 nan 0.000 0.497 442 G N 1.133 109.922 108.800 -0.018 0.000 2.544 442 G HA2 0.558 4.518 3.960 0.000 0.000 0.313 442 G HA3 0.558 4.518 3.960 0.000 0.000 0.313 442 G C -0.323 174.549 174.900 -0.047 0.000 1.316 442 G CA -0.488 44.590 45.100 -0.036 0.000 0.944 442 G HN 1.210 nan 8.290 nan 0.000 0.489 443 I N 0.647 121.165 120.570 -0.087 0.000 2.525 443 I HA 0.877 5.047 4.170 0.000 0.000 0.301 443 I C -0.035 175.973 176.117 -0.181 0.000 0.992 443 I CA -1.185 60.053 61.300 -0.104 0.000 1.162 443 I CB 2.421 40.359 38.000 -0.103 0.000 1.332 443 I HN 0.487 nan 8.210 nan 0.000 0.458 444 A N 6.339 128.935 122.820 -0.373 0.000 2.273 444 A HA 0.607 4.927 4.320 0.000 0.000 0.315 444 A C -0.244 177.202 177.584 -0.230 0.000 1.256 444 A CA -0.799 51.001 52.037 -0.395 0.000 0.851 444 A CB 0.596 19.163 19.000 -0.722 0.000 1.172 444 A HN 0.850 nan 8.150 nan 0.000 0.508 445 R N 2.118 122.591 120.500 -0.044 0.000 2.340 445 R HA 0.269 4.609 4.340 0.000 0.000 0.300 445 R C 0.027 176.366 176.300 0.064 0.000 1.069 445 R CA -0.674 55.465 56.100 0.065 0.000 0.984 445 R CB 0.687 31.044 30.300 0.095 0.000 1.003 445 R HN 0.582 nan 8.270 nan 0.000 0.459 446 L N 1.964 123.249 121.223 0.104 0.000 2.509 446 L HA 0.234 4.574 4.340 0.000 0.000 0.222 446 L C 0.549 177.460 176.870 0.069 0.000 1.123 446 L CA 0.797 55.704 54.840 0.111 0.000 0.856 446 L CB -0.528 41.615 42.059 0.141 0.000 0.985 446 L HN 0.738 nan 8.230 nan 0.000 0.456 447 A N -2.429 120.424 122.820 0.056 0.000 2.594 447 A HA 0.782 5.102 4.320 0.000 0.000 0.291 447 A C 0.068 177.676 177.584 0.041 0.000 1.105 447 A CA -0.037 52.020 52.037 0.033 0.000 0.694 447 A CB 1.100 20.110 19.000 0.016 0.000 1.291 447 A HN 0.339 nan 8.150 nan 0.000 0.410 448 G N -0.830 107.994 108.800 0.039 0.000 2.655 448 G HA2 0.244 4.204 3.960 0.000 0.000 0.680 448 G HA3 0.244 4.204 3.960 0.000 0.000 0.680 448 G C 0.726 175.651 174.900 0.042 0.000 1.302 448 G CA 0.461 45.594 45.100 0.056 0.000 0.872 448 G HN 2.223 nan 8.290 nan 0.000 0.540 449 T N -2.694 111.883 114.554 0.039 0.000 2.746 449 T HA 0.054 4.404 4.350 0.000 0.000 0.267 449 T C 1.908 176.623 174.700 0.025 0.000 1.039 449 T CA 2.256 64.366 62.100 0.018 0.000 1.142 449 T CB -0.166 68.703 68.868 0.002 0.000 0.866 449 T HN 1.145 nan 8.240 nan 0.000 0.444 450 S N 2.291 118.013 115.700 0.036 0.000 2.699 450 S HA 0.374 4.844 4.470 0.000 0.000 0.251 450 S C 0.529 175.150 174.600 0.034 0.000 1.179 450 S CA -0.548 57.670 58.200 0.030 0.000 1.200 450 S CB -0.448 62.768 63.200 0.026 0.000 0.848 450 S HN 0.794 nan 8.310 nan 0.000 0.472 451 S N -0.272 115.452 115.700 0.039 0.000 2.646 451 S HA 0.392 4.862 4.470 0.000 0.000 0.276 451 S C 1.451 176.083 174.600 0.053 0.000 1.222 451 S CA -0.818 57.410 58.200 0.047 0.000 1.014 451 S CB 1.084 64.313 63.200 0.050 0.000 0.991 451 S HN 0.045 nan 8.310 nan 0.000 0.533 452 V N 1.905 121.859 119.914 0.067 0.000 2.324 452 V HA -0.199 3.921 4.120 0.000 0.000 0.250 452 V C 2.198 178.351 176.094 0.099 0.000 1.060 452 V CA 2.121 64.474 62.300 0.089 0.000 1.042 452 V CB -0.953 30.950 31.823 0.134 0.000 0.650 452 V HN 0.860 nan 8.190 nan 0.000 0.450 453 I N -0.252 120.382 120.570 0.107 0.000 2.353 453 I HA -0.186 3.984 4.170 0.000 0.000 0.248 453 I C 2.370 178.539 176.117 0.086 0.000 1.119 453 I CA 1.175 62.548 61.300 0.123 0.000 1.417 453 I CB -0.411 37.656 38.000 0.113 0.000 1.078 453 I HN 0.373 nan 8.210 nan 0.000 0.421 454 N N 1.057 119.793 118.700 0.059 0.000 2.272 454 N HA -0.176 4.564 4.740 0.000 0.000 0.185 454 N C 1.025 176.559 175.510 0.041 0.000 1.014 454 N CA 1.309 54.384 53.050 0.042 0.000 0.870 454 N CB -0.232 38.273 38.487 0.030 0.000 0.975 454 N HN 0.416 nan 8.380 nan 0.000 0.433 455 N N -0.128 118.600 118.700 0.046 0.000 2.336 455 N HA 0.166 4.906 4.740 0.000 0.000 0.189 455 N C -0.323 175.211 175.510 0.041 0.000 1.113 455 N CA -0.008 53.065 53.050 0.039 0.000 0.858 455 N CB 0.442 38.951 38.487 0.036 0.000 0.970 455 N HN 0.110 nan 8.380 nan 0.000 0.471 456 L N 1.062 122.316 121.223 0.053 0.000 2.375 456 L HA 0.411 4.751 4.340 0.000 0.000 0.271 456 L C -2.076 174.819 176.870 0.041 0.000 1.107 456 L CA -2.098 52.771 54.840 0.048 0.000 0.806 456 L CB 0.683 42.781 42.059 0.065 0.000 1.146 456 L HN -0.200 nan 8.230 nan 0.000 0.447 457 P HA -0.062 nan 4.420 nan 0.000 0.265 457 P C 0.529 177.848 177.300 0.032 0.000 1.193 457 P CA -0.201 62.913 63.100 0.024 0.000 0.765 457 P CB 0.606 32.315 31.700 0.015 0.000 0.823 458 L N 3.684 124.926 121.223 0.031 0.000 2.051 458 L HA -0.258 4.082 4.340 0.000 0.000 0.214 458 L C 1.558 178.451 176.870 0.038 0.000 1.076 458 L CA 2.182 57.045 54.840 0.037 0.000 0.758 458 L CB -1.006 41.069 42.059 0.027 0.000 0.890 458 L HN 0.321 nan 8.230 nan 0.000 0.433 459 D N -1.663 118.752 120.400 0.025 0.000 2.149 459 D HA -0.146 4.494 4.640 0.000 0.000 0.201 459 D C 2.316 178.623 176.300 0.012 0.000 0.972 459 D CA 1.374 55.385 54.000 0.018 0.000 0.835 459 D CB -0.017 40.789 40.800 0.010 0.000 0.966 459 D HN 0.343 nan 8.370 nan 0.000 0.476 460 V N -0.856 119.062 119.914 0.007 0.000 2.515 460 V HA -0.147 3.973 4.120 0.000 0.000 0.250 460 V C 1.945 178.028 176.094 -0.018 0.000 1.058 460 V CA 1.240 63.531 62.300 -0.014 0.000 1.064 460 V CB -0.436 31.374 31.823 -0.020 0.000 0.675 460 V HN 0.047 nan 8.190 nan 0.000 0.461 461 V N 1.372 121.310 119.914 0.039 0.000 2.261 461 V HA -0.194 3.926 4.120 0.000 0.000 0.246 461 V C 3.169 179.350 176.094 0.146 0.000 1.047 461 V CA 2.407 64.783 62.300 0.127 0.000 1.015 461 V CB -1.647 30.280 31.823 0.174 0.000 0.642 461 V HN 0.699 nan 8.190 nan 0.000 0.446 462 A N 0.235 123.113 122.820 0.097 0.000 1.869 462 A HA -0.280 4.040 4.320 0.000 0.000 0.218 462 A C 2.419 180.035 177.584 0.053 0.000 1.203 462 A CA 2.926 55.013 52.037 0.082 0.000 0.638 462 A CB -1.101 17.928 19.000 0.048 0.000 0.831 462 A HN 0.649 nan 8.150 nan 0.000 0.450 463 A N -1.845 120.980 122.820 0.008 0.000 1.930 463 A HA -0.043 4.277 4.320 0.000 0.000 0.217 463 A C 2.295 179.833 177.584 -0.077 0.000 1.175 463 A CA 2.250 54.273 52.037 -0.024 0.000 0.627 463 A CB -1.205 17.776 19.000 -0.031 0.000 0.815 463 A HN 0.459 nan 8.150 nan 0.000 0.443 464 T N -0.912 113.545 114.554 -0.162 0.000 2.708 464 T HA -0.084 4.267 4.350 0.000 0.000 0.266 464 T C 0.949 175.395 174.700 -0.423 0.000 1.037 464 T CA 1.656 63.520 62.100 -0.392 0.000 1.146 464 T CB -0.331 68.108 68.868 -0.715 0.000 0.865 464 T HN 0.452 nan 8.240 nan 0.000 0.435 465 F N 0.578 120.529 119.950 0.002 0.000 2.678 465 F HA 0.402 4.929 4.527 0.000 0.000 0.305 465 F C 0.906 176.705 175.800 -0.000 0.000 1.090 465 F CA -0.839 57.162 58.000 0.001 0.000 1.272 465 F CB -0.445 38.557 39.000 0.003 0.000 1.060 465 F HN 0.012 nan 8.300 nan 0.000 0.576 466 N N 1.733 120.506 118.700 0.122 0.000 2.708 466 N HA -0.209 4.531 4.740 0.000 0.000 0.255 466 N C -1.268 174.294 175.510 0.087 0.000 1.046 466 N CA 0.336 53.433 53.050 0.078 0.000 0.715 466 N CB -1.217 37.304 38.487 0.057 0.000 0.895 466 N HN 0.311 nan 8.380 nan 0.000 0.545 467 L N 0.613 121.895 121.223 0.098 0.000 2.333 467 L HA 0.415 4.755 4.340 0.000 0.000 0.269 467 L C 0.903 177.804 176.870 0.051 0.000 1.010 467 L CA -1.008 53.877 54.840 0.075 0.000 0.818 467 L CB 1.662 43.778 42.059 0.094 0.000 1.306 467 L HN 0.225 nan 8.230 nan 0.000 0.430 468 Q N 1.160 120.980 119.800 0.034 0.000 2.474 468 Q HA 0.112 4.452 4.340 0.000 0.000 0.256 468 Q C 0.771 176.787 176.000 0.028 0.000 1.048 468 Q CA -0.159 55.660 55.803 0.025 0.000 0.922 468 Q CB 1.029 29.777 28.738 0.017 0.000 1.288 468 Q HN 0.466 nan 8.270 nan 0.000 0.484 469 R N 1.484 121.998 120.500 0.023 0.000 2.094 469 R HA -0.234 4.106 4.340 0.000 0.000 0.239 469 R C 1.955 178.266 176.300 0.019 0.000 1.137 469 R CA 2.160 58.273 56.100 0.022 0.000 0.943 469 R CB -0.409 29.901 30.300 0.016 0.000 0.850 469 R HN 0.835 nan 8.270 nan 0.000 0.433 470 N N 0.499 119.207 118.700 0.013 0.000 2.223 470 N HA -0.210 4.530 4.740 0.000 0.000 0.185 470 N C 1.094 176.608 175.510 0.007 0.000 1.016 470 N CA 1.437 54.492 53.050 0.008 0.000 0.863 470 N CB -0.185 38.305 38.487 0.005 0.000 0.983 470 N HN 0.424 nan 8.380 nan 0.000 0.429 471 E N 0.666 120.872 120.200 0.010 0.000 2.112 471 E HA 0.047 4.397 4.350 0.000 0.000 0.190 471 E C 2.167 178.771 176.600 0.007 0.000 0.979 471 E CA 0.860 57.263 56.400 0.005 0.000 0.814 471 E CB -0.082 29.622 29.700 0.007 0.000 0.762 471 E HN 0.532 nan 8.360 nan 0.000 0.460 472 A N 1.433 124.268 122.820 0.026 0.000 1.933 472 A HA -0.187 4.133 4.320 0.000 0.000 0.218 472 A C 2.068 179.666 177.584 0.024 0.000 1.175 472 A CA 1.242 53.303 52.037 0.041 0.000 0.628 472 A CB -0.354 18.687 19.000 0.068 0.000 0.814 472 A HN 0.044 nan 8.150 nan 0.000 0.444 473 R N -0.584 119.926 120.500 0.016 0.000 2.081 473 R HA -0.165 4.175 4.340 0.000 0.000 0.235 473 R C 2.446 178.745 176.300 -0.001 0.000 1.131 473 R CA 1.832 57.937 56.100 0.008 0.000 0.960 473 R CB -0.251 30.052 30.300 0.006 0.000 0.856 473 R HN 0.711 nan 8.270 nan 0.000 0.436 474 Q N -0.091 119.705 119.800 -0.006 0.000 2.084 474 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 474 Q C 2.037 178.024 176.000 -0.021 0.000 0.978 474 Q CA 1.078 56.872 55.803 -0.015 0.000 0.844 474 Q CB -0.109 28.619 28.738 -0.017 0.000 0.898 474 Q HN 0.200 nan 8.270 nan 0.000 0.426 475 L N 1.227 122.435 121.223 -0.026 0.000 2.127 475 L HA -0.186 4.154 4.340 0.000 0.000 0.211 475 L C 1.799 178.654 176.870 -0.025 0.000 1.089 475 L CA 1.806 56.619 54.840 -0.045 0.000 0.757 475 L CB -0.181 41.835 42.059 -0.071 0.000 0.899 475 L HN 0.044 nan 8.230 nan 0.000 0.434 476 K N -1.920 118.476 120.400 -0.007 0.000 2.098 476 K HA 0.042 4.362 4.320 0.000 0.000 0.203 476 K C 1.909 178.504 176.600 -0.008 0.000 1.051 476 K CA 1.321 57.610 56.287 0.002 0.000 0.957 476 K CB 0.112 32.619 32.500 0.012 0.000 0.738 476 K HN 0.242 nan 8.250 nan 0.000 0.447 477 S N 0.603 116.294 115.700 -0.015 0.000 2.499 477 S HA 0.040 4.510 4.470 0.000 0.000 0.225 477 S C 1.333 175.912 174.600 -0.036 0.000 1.050 477 S CA 0.034 58.219 58.200 -0.025 0.000 0.928 477 S CB 0.034 63.221 63.200 -0.022 0.000 0.803 477 S HN 0.215 nan 8.310 nan 0.000 0.506 478 N N 2.645 121.328 118.700 -0.028 0.000 2.192 478 N HA -0.056 4.684 4.740 0.000 0.000 0.188 478 N C 0.476 175.966 175.510 -0.032 0.000 1.013 478 N CA 0.931 53.964 53.050 -0.028 0.000 0.863 478 N CB -0.418 38.058 38.487 -0.018 0.000 0.990 478 N HN 0.252 nan 8.380 nan 0.000 0.430 479 N N 0.609 119.294 118.700 -0.024 0.000 2.462 479 N HA 0.194 4.934 4.740 0.000 0.000 0.242 479 N C -2.191 173.271 175.510 -0.080 0.000 1.010 479 N CA -1.979 51.066 53.050 -0.008 0.000 0.939 479 N CB 1.391 39.906 38.487 0.046 0.000 1.127 479 N HN -0.042 nan 8.380 nan 0.000 0.509 480 P HA 0.145 nan 4.420 nan 0.000 0.245 480 P C -0.564 176.470 177.300 -0.444 0.000 1.206 480 P CA 0.452 63.312 63.100 -0.399 0.000 0.781 480 P CB 0.069 31.408 31.700 -0.602 0.000 0.994 481 F N -0.251 119.699 119.950 0.001 0.000 2.378 481 F HA 0.405 4.932 4.527 0.000 0.000 0.325 481 F C 1.979 177.793 175.800 0.024 0.000 1.097 481 F CA -0.622 57.383 58.000 0.007 0.000 1.079 481 F CB 0.934 39.932 39.000 -0.003 0.000 1.240 481 F HN -0.375 nan 8.300 nan 0.000 0.519 482 K N 0.524 121.070 120.400 0.243 0.000 2.056 482 K HA 0.018 4.338 4.320 0.000 0.000 0.205 482 K C 1.271 178.004 176.600 0.221 0.000 1.035 482 K CA 1.184 57.578 56.287 0.178 0.000 0.955 482 K CB -0.028 32.558 32.500 0.145 0.000 0.769 482 K HN 0.630 nan 8.250 nan 0.000 0.447 483 F N -0.065 119.920 119.950 0.057 0.000 2.581 483 F HA 0.283 4.810 4.527 0.000 0.000 0.278 483 F C -0.340 175.509 175.800 0.081 0.000 1.000 483 F CA -0.552 57.466 58.000 0.030 0.000 1.230 483 F CB 0.575 39.552 39.000 -0.038 0.000 1.008 483 F HN -0.157 nan 8.300 nan 0.000 0.695 484 L N 1.688 123.016 121.223 0.175 0.000 2.357 484 L HA 0.481 4.821 4.340 0.000 0.000 0.273 484 L C -0.317 176.502 176.870 -0.085 0.000 1.080 484 L CA -0.923 53.935 54.840 0.030 0.000 0.803 484 L CB 1.186 43.252 42.059 0.012 0.000 1.174 484 L HN -0.034 nan 8.230 nan 0.000 0.443 485 V N 4.260 124.093 119.914 -0.135 0.000 2.638 485 V HA 0.708 4.828 4.120 0.000 0.000 0.306 485 V C -2.562 173.395 176.094 -0.227 0.000 1.052 485 V CA -1.933 60.256 62.300 -0.185 0.000 0.885 485 V CB 2.418 34.213 31.823 -0.045 0.000 0.999 485 V HN 0.644 nan 8.190 nan 0.000 0.424 486 P HA 0.353 nan 4.420 nan 0.000 0.272 486 P C -0.534 176.702 177.300 -0.106 0.000 1.230 486 P CA -0.058 62.905 63.100 -0.229 0.000 0.788 486 P CB 0.583 32.117 31.700 -0.277 0.000 0.949 487 A N 2.631 125.414 122.820 -0.062 0.000 2.492 487 A HA 0.172 4.492 4.320 0.000 0.000 0.254 487 A C 1.016 178.589 177.584 -0.019 0.000 1.091 487 A CA -0.277 51.740 52.037 -0.033 0.000 0.768 487 A CB -0.301 18.691 19.000 -0.014 0.000 1.028 487 A HN 0.584 nan 8.150 nan 0.000 0.498 488 R N 0.000 120.491 120.500 -0.015 0.000 2.786 488 R HA 0.000 4.340 4.340 0.000 0.000 0.208 488 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 488 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 488 R HN 0.000 nan 8.270 nan 0.000 0.535